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

• ChemBase ID: 554193
• Molecular Formular: C18H19NO7S
• Molecular Mass: 393.41096
• Monoisotopic Mass: 393.08822295
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cc3c(OCCO3)cc2)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1ccc2c(c1)OCCO2)C(=O)O
• InChI: InChI=1S/C18H19NO7S/c1-24-5-4-19-27(22,23)15-9-13(8-14(10-15)18(20)21)12-2-3-16-17(11-12)26-7-6-25-16/h2-3,8-11,19H,4-7H2,1H3,(H,20,21)
• InChIKey: ZNKNANGSLCLDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{[(2-methoxyethyl)amino]sulfonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6679165
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.25588855
• LogD (pH = 7.4): -1.7449255
• Log P: 1.573918
• Molar Refractivity: 97.5059 cm^3
• Polarizability: 39.44811 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: 2.42
• LOG S: -4.13
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 6