3-(aminomethyl)-4-methyl-N-(thian-4-yl)benzenesulfonamide

C13H20N2O2S2 — CID 106084469

IUPAC3-(aminomethyl)-4-methyl-N-(thian-4-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCSCC2)cc1CN
InChIInChI=1S/C13H20N2O2S2/c1-10-2-3-13(8-11(10)9-14)19(16,17)15-12-4-6-18-7-5-12/h2-3,8,12,15H,4-7,9,14H2,1H3
InChIKeyNVHFHECDUSMGBL-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.63
Rot. Bonds4

About 3-(aminomethyl)-4-methyl-N-(thian-4-yl)benzenesulfonamide

3-(aminomethyl)-4-methyl-N-(thian-4-yl)benzenesulfonamide (PubChem CID 106084469) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3-(aminomethyl)-4-methyl-N-(thian-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-methyl-N-(thian-4-yl)benzenesulfonamide
PubChem CID106084469
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name3-(aminomethyl)-4-methyl-N-(thian-4-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCSCC2)cc1CN
InChIInChI=1S/C13H20N2O2S2/c1-10-2-3-13(8-11(10)9-14)19(16,17)15-12-4-6-18-7-5-12/h2-3,8,12,15H,4-7,9,14H2,1H3
InChIKeyNVHFHECDUSMGBL-UHFFFAOYSA-N
XLogP1.63
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-4-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzenesulfonamide
CID 79357481
3-(aminomethyl)-N-(1-cyclobutylethyl)-4-methylbenzenesulfonamide
CID 106084883
5-(aminomethyl)-2,4-dimethyl-N-(thiolan-3-yl)benzenesulfonamide
CID 106086279
3-(aminomethyl)-N-cyclopentyl-4-fluorobenzenesulfonamide
CID 28716664
4-[2-(methylamino)ethyl]-N-(thian-4-yl)benzenesulfonamide
CID 106084491
5-(aminomethyl)-2-bromo-3-methyl-N-(thian-4-yl)benzenesulfonamide
CID 106084552
N,4-dimethyl-3-(thian-4-ylamino)benzenesulfonamide
CID 43752109
4-(cyanomethyl)-N-(thian-4-yl)benzenesulfonamide
CID 115671934
4-(aminomethyl)-N-(thian-4-yl)thiophene-2-sulfonamide
CID 106084527
4-(aminomethyl)-N-(3,3-dimethylcyclohexyl)-3-methylbenzenesulfonamide
CID 106919518
4-(aminomethyl)-3-chloro-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114545500
4-(aminomethyl)-N-(dicyclopropylmethyl)-3-methylbenzenesulfonamide
CID 106919258

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-methyl-N-(thian-4-yl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-methyl-N-(thian-4-yl)benzenesulfonamide (CID 106084469) is 3-(aminomethyl)-4-methyl-N-(thian-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-methyl-N-(thian-4-yl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-methyl-N-(thian-4-yl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCSCC2)cc1CN.
What is the InChIKey of 3-(aminomethyl)-4-methyl-N-(thian-4-yl)benzenesulfonamide?
The InChIKey is NVHFHECDUSMGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-10-2-3-13(8-11(10)9-14)19(16,17)15-12-4-6-18-7-5-12/h2-3,8,12,15H,4-7,9,14H2,1H3.
What are the key properties of 3-(aminomethyl)-4-methyl-N-(thian-4-yl)benzenesulfonamide?
3-(aminomethyl)-4-methyl-N-(thian-4-yl)benzenesulfonamide has a molecular weight of 300.45 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-methyl-N-(thian-4-yl)benzenesulfonamide is sourced from PubChem (CID 106084469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).