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

• ChemBase ID: 655471
• Molecular Formular: C17H18N4O4S
• Molecular Mass: 374.41422
• Monoisotopic Mass: 374.10487608
• SMILES: S(=O)(=O)(c1cc(n2c(nc3c2cccc3)N)cc(C(=O)O)c1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)n1c(N)nc2c1cccc2)C(=O)O)C
• InChI: InChI=1S/C17H18N4O4S/c1-10(2)20-26(24,25)13-8-11(16(22)23)7-12(9-13)21-15-6-4-3-5-14(15)19-17(21)18/h3-10,20H,1-2H3,(H2,18,19)(H,22,23)
• InChIKey: VCIQMCXYEPENFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6320534
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.5996958
• LogD (pH = 7.4): 0.38162813
• Log P: 0.5893759
• Molar Refractivity: 107.614 cm^3
• Polarizability: 39.17933 Å^3
• Polar Surface Area: 127.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.08
• LOG S: -4.56
• Polar Surface Area: 127.31 Å^2
• Rotatable Bonds: 4