3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 721754
• Molecular Formular: C18H19NO6S
• Molecular Mass: 377.41156
• Monoisotopic Mass: 377.09330833
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cc3c(OCCO3)cc2)c1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)C(=O)O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H19NO6S/c1-11(2)19-26(22,23)15-8-13(7-14(9-15)18(20)21)12-3-4-16-17(10-12)25-6-5-24-16/h3-4,7-11,19H,5-6H2,1-2H3,(H,20,21)
• InChIKey: MZLZZTIOPQFFKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(isopropylsulfamoyl)benzoic acid
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(isopropylamino)sulfonyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.667865
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5644201
• LogD (pH = 7.4): -0.9245891
• Log P: 2.3942764
• Molar Refractivity: 95.6298 cm^3
• Polarizability: 38.726322 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: 3.28
• LOG S: -4.75
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 4