3-(2H-1,3-benzodioxol-5-yl)-5-(cyclopropylsulfamoyl)benzoic acid

• ChemBase ID: 735087
• Molecular Formular: C17H15NO6S
• Molecular Mass: 361.3691
• Monoisotopic Mass: 361.06200821
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cc3c(OCO3)cc2)c1)NC1CC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H15NO6S/c19-17(20)12-5-11(10-1-4-15-16(8-10)24-9-23-15)6-14(7-12)25(21,22)18-13-2-3-13/h1,4-8,13,18H,2-3,9H2,(H,19,20)
• InChIKey: NTEDLCVYPURMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-(cyclopropylsulfamoyl)benzoic acid
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-(cyclopropylsulfamoyl)benzoic acid
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-[(cyclopropylamino)sulfonyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6677916
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.36663163
• LogD (pH = 7.4): -1.1223384
• Log P: 2.196559
• Molar Refractivity: 88.4831 cm^3
• Polarizability: 36.171425 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: 3.22
• LOG S: -4.58
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 4