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

• ChemBase ID: 781324
• Molecular Formular: C17H17NO7S
• Molecular Mass: 379.38438
• Monoisotopic Mass: 379.07257289
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cc3c(OCO3)cc2)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C17H17NO7S/c1-23-5-4-18-26(21,22)14-7-12(6-13(8-14)17(19)20)11-2-3-15-16(9-11)25-10-24-15/h2-3,6-9,18H,4-5,10H2,1H3,(H,19,20)
• InChIKey: WGXXUFNVMUCPTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-{[(2-methoxyethyl)amino]sulfonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6678534
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.14584868
• LogD (pH = 7.4): -1.6348494
• Log P: 1.6840189
• Molar Refractivity: 92.3154 cm^3
• Polarizability: 37.614162 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.86
• LOG S: -4.41
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 6