4-sulfamoyl-N-{4-[(sulfanylmethyl)amino]butyl}benzamide

• ChemBase ID: 3632
• Molecular Formular: C12H19N3O3S2
• Molecular Mass: 317.42756
• Monoisotopic Mass: 317.08678348
• SMILES: c1(ccc(cc1)S(=O)(=O)N)C(=O)NCCCCNCS
• Canonical SMILES: SCNCCCCNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)
• InChIKey: XLYYIFIRODREFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfamoyl-N-{4-[(sulfanylmethyl)amino]butyl}benzamide
• IUPAC Traditional name: 4-sulfamoyl-N-{4-[(sulfanylmethyl)amino]butyl}benzamide
• Synonyms: 4-Sulfonamide-[4-(Thiomethylaminobutane)]Benzamide

Database IDs

• PubChem SID: 160967070; 46505100
• PubChem CID: 1759

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.478334
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.275974
• LogD (pH = 7.4): -0.5450347
• Log P: 0.011948111
• Molar Refractivity: 81.841 cm^3
• Polarizability: 32.26836 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.85
• LOG S: -3.72
• Solubility (Water): 6.04e-02 g/l

DETAILS

DrugBank - DB04002

Drug information: experimental