3-(2,5-dimethoxyphenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase ID: 533793
• Molecular Formular: C18H21NO7S
• Molecular Mass: 395.42684
• Monoisotopic Mass: 395.10387302
• SMILES: S(=O)(=O)(c1cc(c2c(ccc(c2)OC)OC)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1cc(OC)ccc1OC)C(=O)O
• InChI: InChI=1S/C18H21NO7S/c1-24-7-6-19-27(22,23)15-9-12(8-13(10-15)18(20)21)16-11-14(25-2)4-5-17(16)26-3/h4-5,8-11,19H,6-7H2,1-3H3,(H,20,21)
• InChIKey: XLSZPUYINJJJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• Synonyms: 2',5'-dimethoxy-5-{[(2-methoxyethyl)amino]sulfonyl}biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6556404
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.09621975
• LogD (pH = 7.4): -1.5781413
• Log P: 1.7454429
• Molar Refractivity: 99.4749 cm^3
• Polarizability: 40.168625 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.48
• LOG S: -4.2
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8