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

• ChemBase ID: 547577
• Molecular Formular: C17H17NO6S
• Molecular Mass: 363.38498
• Monoisotopic Mass: 363.07765827
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cc3c(OCO3)cc2)c1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)c1ccc2c(c1)OCO2)C(=O)O)C
• InChI: InChI=1S/C17H17NO6S/c1-10(2)18-25(21,22)14-6-12(5-13(7-14)17(19)20)11-3-4-15-16(8-11)24-9-23-15/h3-8,10,18H,9H2,1-2H3,(H,19,20)
• InChIKey: OSNITTJXKHWCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6678019
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.67446
• LogD (pH = 7.4): -0.8145131
• Log P: 2.5043774
• Molar Refractivity: 90.4393 cm^3
• Polarizability: 36.889233 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.73
• LOG S: -5.04
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 4