N-Butylbenzenesulfonamide

Details

• Internal ID: a3de98c5-dea5-4809-81f5-807cb0a2aa91
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzenesulfonamides
• IUPAC Name: N-butylbenzenesulfonamide
• SMILES (Canonical): CCCCNS(=O)(=O)C1=CC=CC=C1
• SMILES (Isomeric): CCCCNS(=O)(=O)C1=CC=CC=C1
• InChI: InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
• InChI Key: IPRJXAGUEGOFGG-UHFFFAOYSA-N
• Popularity: 98 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅NO₂S
• Molecular Weight: 213.30 g/mol
• Exact Mass: 213.08234989 g/mol
• Topological Polar Surface Area (TPSA): 54.60 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.77
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• 3622-84-2
• Benzenesulfonamide, N-butyl-
• N-n-Butylbenzenesulfonamide
• Plastomoll BMB
• Dellatol BBS
• N-BUTYL-BENZENESULFONAMIDE
• N-Butylbenzenesulphonamide
• Plasthall BSA
• Cetamoll BMB
• Benzenesulfonic acid butyl amide
• N-Butylbenzene sulfonamide
• Uniplex 214
• BM 4 (sulfonamide)
• N-(n-Butyl)benzenesulfonamide
• NSC 3536
• EINECS 222-823-6
• N-n-Butyl benzenesulfonamide
• UNII-YO7UAW6717
• DTXSID7027540
• BRN 2725965
• AI3-08011
• YO7UAW6717
• CHEBI:44237
• NSC-3536
• EC 222-823-6
• 4-11-00-00051 (Beilstein Handbook Reference)
• DTXCID907540
• NBB
• CAS-3622-84-2
• N-Benzenesulfonylbutylamine
• MFCD00025024
• 3cz1
• n-butyl benzenesulfonamide
• N- butylbenzenesulfonamide
• Cambridge id 5182395
• N-Butylbenzenesulfonamide-d9
• SCHEMBL51729
• CHEMBL479880
• N-Butylbenzenesulfonamide, 99%
• NSC3536
• 3d78
• HMS3604D04
• Tox21_201692
• Tox21_303184
• AKOS000120870
• CS-W014968
• DB02055
• MS-7234
• N-n-Butylamide of Benzenesulphonic Acid
• NCGC00164214-01
• NCGC00164214-02
• NCGC00256957-01
• NCGC00259241-01
• AC-12448
• LS-31335
• B0716
• FT-0653652
• EN300-15785
• D70361
• AB00037309-01
• AB00037309-02
• A823172
• N-butylbenzenesulphonamide; N-butylbenzenesulfonamide
• W-106634
• Q14853448
• Z45516915
• F1113-0008
• benzenesulfonamide, n-butyl-;n-butylbenzenesulfonamide;n-butylbenzenesulphonamide;benzenesulfonamide, n-butyl- n-butylbenzenesulfonamide n-butylbenzenesulphonamide
• InChI=1/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.9350	93.50%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Lysosomes	0.6894	68.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9366	93.66%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9510	95.10%
P-glycoprotein inhibitior	-	0.9867	98.67%
P-glycoprotein substrate	-	0.8354	83.54%
CYP3A4 substrate	-	0.7426	74.26%
CYP2C9 substrate	-	0.7550	75.50%
CYP2D6 substrate	-	0.7743	77.43%
CYP3A4 inhibition	-	0.9463	94.63%
CYP2C9 inhibition	-	0.6200	62.00%
CYP2C19 inhibition	+	0.6033	60.33%
CYP2D6 inhibition	-	0.9364	93.64%
CYP1A2 inhibition	+	0.5682	56.82%
CYP2C8 inhibition	-	0.8627	86.27%
CYP inhibitory promiscuity	-	0.6423	64.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5385	53.85%
Carcinogenicity (trinary)	Non-required	0.6255	62.55%
Eye corrosion	-	0.9683	96.83%
Eye irritation	+	0.9130	91.30%
Skin irritation	-	0.6677	66.77%
Skin corrosion	-	0.8867	88.67%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7124	71.24%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8647	86.47%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.6580	65.80%
Acute Oral Toxicity (c)	III	0.7771	77.71%
Estrogen receptor binding	-	0.8682	86.82%
Androgen receptor binding	-	0.8394	83.94%
Thyroid receptor binding	+	0.5186	51.86%
Glucocorticoid receptor binding	-	0.9457	94.57%
Aromatase binding	-	0.8584	85.84%
PPAR gamma	-	0.8569	85.69%
Honey bee toxicity	-	0.9961	99.61%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9423	94.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.36%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.72%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	93.18%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.46%	93.56%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.41%	95.83%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.07%	96.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.00%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.83%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	82.97%	98.59%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.77%	96.90%

Plants that contains it

• Angelica sinensis
• Phyllanthus niruri
• Prunus africana

Cross-Links

• PubChem: 19241
• NPASS: NPC35599
• LOTUS: LTS0022065
• wikiData: Q14853448