3-(2-ethyl-1H-imidazol-1-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase ID: 836248
• Molecular Formular: C15H19N3O5S
• Molecular Mass: 353.39346
• Monoisotopic Mass: 353.10454172
• SMILES: S(=O)(=O)(c1cc(n2c(ncc2)CC)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)n1ccnc1CC)C(=O)O
• InChI: InChI=1S/C15H19N3O5S/c1-3-14-16-4-6-18(14)12-8-11(15(19)20)9-13(10-12)24(21,22)17-5-7-23-2/h4,6,8-10,17H,3,5,7H2,1-2H3,(H,19,20)
• InChIKey: JVNRFDGNDUTZMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6378276
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.31181777
• LogD (pH = 7.4): -0.9202919
• Log P: -0.29190177
• Molar Refractivity: 98.4283 cm^3
• Polarizability: 34.91663 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.61
• LOG S: -3.15
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 7