Dichlofluanid

Details

• Internal ID: 89b5ae80-f767-498d-bab3-207b7eb4aca4
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Sulfanilides
• IUPAC Name: N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline
• SMILES (Canonical): CN(C)S(=O)(=O)N(C1=CC=CC=C1)SC(F)(Cl)Cl
• SMILES (Isomeric): CN(C)S(=O)(=O)N(C1=CC=CC=C1)SC(F)(Cl)Cl
• InChI: InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3
• InChI Key: WURGXGVFSMYFCG-UHFFFAOYSA-N
• Popularity: 522 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₁Cl₂FN₂O₂S₂
• Molecular Weight: 333.20 g/mol
• Exact Mass: 331.9623035 g/mol
• Topological Polar Surface Area (TPSA): 74.30 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.01
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 1085-98-9
• Dichlofluanide
• Elvaron
• Euparen
• Euparene
• Oiparen
• Pecudin
• Eparen
• Bayer 47531
• Dichlorfluanid
• Diparen
• KUE 13032c
• BAY 47531
• KU 13-O32-C
• Caswell No. 297A
• Dichlorfluanid [Czech]
• NSC 218451
• 1,1-Dichloro-N-((dimethylamino)sulfonyl)-1-fluoro-N-phenylmethanesulfenamide
• Dichlofluanid [BSI:ISO]
• Dichlofluanide [ISO-French]
• N-Dichloroacetyl-N-phenylsemicarbazide
• CCRIS 3647
• Dichlofluanid [ISO]
• HSDB 1565
• EINECS 214-118-7
• N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline
• EPA Pesticide Chemical Code 128844
• BRN 2947992
• KU 13-032-C
• UNII-76A92XU36Y
• N-(Dichlorofluoromethylthio)-N-(dimethylsulfamoyl)-aniline
• N,N-Dimethyl-N'-phenyl-N'-fluorodichloromethylthiosulfamide
• DTXSID5041851
• CHEBI:74875
• N-(Dichlorofluoromethylthio)-N',N'-dimethyl-N-phenylsulfamide
• 76A92XU36Y
• Aniline, N-((dichlorofluoromethyl)thio)-N-((dimethylamino)sulfonyl)-
• N-(Dichlor-fluor-methyl-thio)-N',N'-dimethyl-N-phenyl-schwefel-saeurediamid
• NSC-218451
• N-Dichlorofluoromethylthio-N',N'-dimethyl-N-phenylsulphamide
• N-Dichlorofluoromethanesulphenyl-N',N'-dimethyl-N-phenylsulphamide
• Sulfamide, N-((dichlorofluoromethyl)thio)-N',N'-dimethyl-N-phenyl-
• N-Dichlorfluormethylthio-N',N'-dimethylaminosulfonsaeureanilid [German]
• 1,1-Dichloro-N-((dimethylamino)sulfonyl)-1-fluoro-N-phenylmethane sulfenamide
• Methanesulfenamide, 1,1-dichloro-N-((dimethylamino)sulfonyl)-1-fluoro-N-phenyl-
• Methanesulfenamide, 1,1-dichloro-N-[(dimethylamino)sulfonyl]-1-fluoro-N-phenyl-
• N-(Dichlor-fluor-methyl-thio)-N',N'-dimethyl-N-phenyl-schwefel-saeurediamid [German]
• N-Dichlorfluormethylthio-N',N'-dimethylaminosulfonsaeureanilid
• N-((Dichlorofluoromethyl)thio)-N',N'-dimethyl-N-phenylsulfamide
• Sulfamide, N-[(dichlorofluoromethyl)thio]-N',N'-dimethyl-N-phenyl-
• 1,1-Dichloro-N-[(dimethylamino)sulfonyl]-1-fluoro-N-phenylmethanesulfenamide
• Diclofluanide
• N,N-Dimethyl-N'-phenyl-N'-((fluorodichloromethyl)thio)sulfamide
• N,N-Dimethyl-N'-phenyl-N'-[(fluorodichloromethyl)thio]sulfamide
• N-[(Dichlorofluoromethyl)thio]-N',N'-dimethyl-N-phenylsulfamide
• Aniline, N-[(dichlorofluoromethyl)thio]-N-[(dimethylamino)sulfonyl]-
• DICHLOFLUANID [MI]
• Eparen; Euparen; Euparene
• DICHLOFLUANID [HSDB]
• Methanesulfenamide, 1,1-dichloro-N-[(dimethylamino) sulfonyl]-1-fluoro-N-phenyl-
• SCHEMBL20684
• C9H11Cl2FN2O2S2
• WLN: GXGFSNR&SWN1&1
• CHEMBL1269177
• DTXCID3021851
• BAYER-47531
• Sulfamide,N'-dimethyl-N-phenyl-
• WURGXGVFSMYFCG-UHFFFAOYSA-
• n-dichlorofluoromethylthio-n',n'-dimethyl-n-phenylsulfamide
• WURGXGVFSMYFCG-UHFFFAOYSA-N
• KUE-13032C
• BCP28604
• Tox21_300960
• NSC218451
• AKOS015888203
• C9-H11-Cl2-F-N2-O2-S2
• NCGC00248229-01
• NCGC00254862-01
• AS-35177
• Dichlofluanid 100 microg/mL in Isooctane
• CAS-1085-98-9
• LS-147702
• FT-0603081
• C18820
• Dichlofluanid, PESTANAL(R), analytical standard
• Q421444
• J-002166
• N'-Dichlorofluoromethylthio-NN-dimethyl-N'-phenylsulphamide
• N-(dichloro-fluoromethyl)sulfanyl-N-(dimethylsulfamoyl)aniline
• N-([Dichloro(fluoro)methyl]sulfanyl)-N',N'-dimethyl-N-phenylsulfamide #
• N-(Dichlor-fluor-methyl-thio)-N',N'-dimethyl-N-phenylschwefel-saeurediamid
• Methanesulfenamide,1-dichloro-N-[(dimethylamino)sulfonyl]-1-fluoro-N-phenyl-
• N-{[dichloro(fluoro)methyl]sulfanyl}-N',N'-dimethyl-N-phenylsulfuric diamide
• InChI=1/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.6134	61.34%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6857	68.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9473	94.73%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8651	86.51%
P-glycoprotein inhibitior	-	0.9413	94.13%
P-glycoprotein substrate	-	0.9507	95.07%
CYP3A4 substrate	-	0.5111	51.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7827	78.27%
CYP3A4 inhibition	-	0.9419	94.19%
CYP2C9 inhibition	-	0.6377	63.77%
CYP2C19 inhibition	-	0.5785	57.85%
CYP2D6 inhibition	-	0.9245	92.45%
CYP1A2 inhibition	-	0.6449	64.49%
CYP2C8 inhibition	-	0.7228	72.28%
CYP inhibitory promiscuity	+	0.5774	57.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5224	52.24%
Carcinogenicity (trinary)	Non-required	0.5671	56.71%
Eye corrosion	-	0.8156	81.56%
Eye irritation	-	0.8277	82.77%
Skin irritation	+	0.6630	66.30%
Skin corrosion	-	0.6157	61.57%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6117	61.17%
Micronuclear	+	0.9800	98.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.7063	70.63%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.8128	81.28%
Acute Oral Toxicity (c)	II	0.7397	73.97%
Estrogen receptor binding	+	0.6811	68.11%
Androgen receptor binding	-	0.6460	64.60%
Thyroid receptor binding	-	0.4918	49.18%
Glucocorticoid receptor binding	+	0.8970	89.70%
Aromatase binding	+	0.8684	86.84%
PPAR gamma	+	0.7853	78.53%
Honey bee toxicity	-	0.9678	96.78%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.8700	87.00%
Fish aquatic toxicity	+	0.9706	97.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.93%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	95.44%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.81%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.13%	96.00%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	81.75%	92.17%
CHEMBL3524	P56524	Histone deacetylase 4	81.73%	92.97%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.47%	94.62%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.45%	96.67%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.12%	83.57%

Plants that contains it

• Curcuma longa
• Senna obtusifolia
• Senna tora

Cross-Links

• PubChem: 14145
• NPASS: NPC297532
• LOTUS: LTS0097843
• wikiData: Q421444