N-(4-sulfamoylphenyl)-2-sulfanylbenzamide

• ChemBase ID: 5120
• Molecular Formular: C13H12N2O3S2
• Molecular Mass: 308.37598
• Monoisotopic Mass: 308.02893425
• SMILES: NS(=O)(=O)c1ccc(cc1)NC(=O)c1ccccc1S
• Canonical SMILES: O=C(c1ccccc1S)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H12N2O3S2/c14-20(17,18)10-7-5-9(6-8-10)15-13(16)11-3-1-2-4-12(11)19/h1-8,19H,(H,15,16)(H2,14,17,18)
• InChIKey: MRLVIVXGUGNENL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-sulfamoylphenyl)-2-sulfanylbenzamide
• IUPAC Traditional name: N-(4-sulfamoylphenyl)-2-sulfanylbenzamide
• Synonyms: N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE

Database IDs

• PubChem SID: 99443947; 160968550
• PubChem CID: 462919

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.34535
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4017992
• LogD (pH = 7.4): 0.42553404
• Log P: 1.7643685
• Molar Refractivity: 81.7592 cm^3
• Polarizability: 31.274122 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.17
• LOG S: -4.21
• Solubility (Water): 1.91e-02 g/l

DETAILS

DrugBank - DB07476

Drug information: experimental