N,N-Dimethylmethanesulfonamide

Details

• Internal ID: 18f566a1-f8a9-4b77-a24d-4c70096ab313
• Taxonomy: Organic acids and derivatives > Organic sulfonic acids and derivatives > Organosulfonic acids and derivatives > Organosulfonamides
• IUPAC Name: N,N-dimethylmethanesulfonamide
• SMILES (Canonical): CN(C)S(=O)(=O)C
• SMILES (Isomeric): CN(C)S(=O)(=O)C
• InChI: InChI=1S/C3H9NO2S/c1-4(2)7(3,5)6/h1-3H3
• InChI Key: WCFDSGHAIGTEKL-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₉NO₂S
• Molecular Weight: 123.18 g/mol
• Exact Mass: 123.03539970 g/mol
• Topological Polar Surface Area (TPSA): 45.80 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -0.49
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 918-05-8
• N,N-Dimethyl methanesulfonamide
• Methanesulfonamide, N,N-dimethyl-
• N,N-Dimethylmethanesulphonamide
• N,N-dimethyl-methanesulfonamide
• EINECS 213-039-5
• C3H9NO2S
• NN-Dimethylmethanesulfonamide
• NSC66043
• NCIOpen2_000106
• SCHEMBL48217
• Methanesulfonamide,N-dimethyl-
• N,N'-dimethylmethanesulfonamide
• WCFDSGHAIGTEKL-UHFFFAOYSA-
• DTXSID90238698
• MFCD00014740
• NSC 66043
• NSC-66043
• AKOS003857896
• ?N,N-DIMETHYL METHANESULFONAMIDE
• METHANESULFONAMIDE,N,N-DIMETHYL-
• AS-62974
• FT-0629549
• EN300-75798
• A844071
• InChI=1/C3H9NO2S/c1-4(2)7(3,5)6/h1-3H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9719	97.19%
Caco-2	+	0.5060	50.60%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.4798	47.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9696	96.96%
OATP1B3 inhibitior	+	0.9446	94.46%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9476	94.76%
P-glycoprotein inhibitior	-	0.9883	98.83%
P-glycoprotein substrate	-	0.9915	99.15%
CYP3A4 substrate	-	0.7001	70.01%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.7977	79.77%
CYP3A4 inhibition	-	0.9847	98.47%
CYP2C9 inhibition	-	0.8732	87.32%
CYP2C19 inhibition	-	0.6704	67.04%
CYP2D6 inhibition	-	0.9453	94.53%
CYP1A2 inhibition	-	0.7309	73.09%
CYP2C8 inhibition	-	0.9993	99.93%
CYP inhibitory promiscuity	-	0.8603	86.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5196	51.96%
Carcinogenicity (trinary)	Non-required	0.5862	58.62%
Eye corrosion	-	0.6406	64.06%
Eye irritation	+	0.8343	83.43%
Skin irritation	-	0.5379	53.79%
Skin corrosion	+	0.6535	65.35%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6434	64.34%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.7285	72.85%
skin sensitisation	-	0.7324	73.24%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.7500	75.00%
Acute Oral Toxicity (c)	III	0.7204	72.04%
Estrogen receptor binding	-	0.9405	94.05%
Androgen receptor binding	-	0.9126	91.26%
Thyroid receptor binding	-	0.7521	75.21%
Glucocorticoid receptor binding	-	0.8972	89.72%
Aromatase binding	-	0.8769	87.69%
PPAR gamma	-	0.9167	91.67%
Honey bee toxicity	-	0.7251	72.51%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.4163	41.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	84.81%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.65%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.60%	96.09%

Plants that contains it

• Hypericum japonicum

Cross-Links

• PubChem: 70191
• NPASS: NPC207429