3-(1H-1,3-benzodiazol-1-yl)-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 687892
• Molecular Formular: C17H17N3O4S
• Molecular Mass: 359.39958
• Monoisotopic Mass: 359.09397704
• SMILES: S(=O)(=O)(c1cc(n2cnc3c2cccc3)cc(C(=O)O)c1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)n1cnc2c1cccc2)C(=O)O)C
• InChI: InChI=1S/C17H17N3O4S/c1-11(2)19-25(23,24)14-8-12(17(21)22)7-13(9-14)20-10-18-15-5-3-4-6-16(15)20/h3-11,19H,1-2H3,(H,21,22)
• InChIKey: REWUZMMDHBTYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-5-(isopropylsulfamoyl)benzoic acid
• Synonyms: 3-(1H-benzimidazol-1-yl)-5-[(isopropylamino)sulfonyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6264098
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.93103105
• LogD (pH = 7.4): -0.6152502
• Log P: 1.3646204
• Molar Refractivity: 103.4403 cm^3
• Polarizability: 38.03958 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.34
• LOG S: -4.67
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4