3-(2,6-dimethylphenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase ID: 322649
• Molecular Formular: C18H21NO5S
• Molecular Mass: 363.42804
• Monoisotopic Mass: 363.11404378
• SMILES: S(=O)(=O)(c1cc(c2c(cccc2C)C)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1c(C)cccc1C)C(=O)O
• InChI: InChI=1S/C18H21NO5S/c1-12-5-4-6-13(2)17(12)14-9-15(18(20)21)11-16(10-14)25(22,23)19-7-8-24-3/h4-6,9-11,19H,7-8H2,1-3H3,(H,20,21)
• InChIKey: HKWDNEZOCSYNFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethylphenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(2,6-dimethylphenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• Synonyms: 5-{[(2-methoxyethyl)amino]sulfonyl}-2',6'-dimethylbiphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.667002
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2569383
• LogD (pH = 7.4): -0.23156919
• Log P: 3.0876281
• Molar Refractivity: 96.6309 cm^3
• Polarizability: 38.61677 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.92
• LOG S: -5.2
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6