3-[(2-methoxyethyl)sulfamoyl]-5-(2-methyl-1H-1,3-benzodiazol-1-yl)benzoic acid

• ChemBase ID: 530077
• Molecular Formular: C18H19N3O5S
• Molecular Mass: 389.42556
• Monoisotopic Mass: 389.10454172
• SMILES: n1(c(nc2c1cccc2)C)c1cc(S(=O)(=O)NCCOC)cc(C(=O)O)c1
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)n1c(C)nc2c1cccc2)C(=O)O
• InChI: InChI=1S/C18H19N3O5S/c1-12-20-16-5-3-4-6-17(16)21(12)14-9-13(18(22)23)10-15(11-14)27(24,25)19-7-8-26-2/h3-6,9-11,19H,7-8H2,1-2H3,(H,22,23)
• InChIKey: RFMQDFWBZOBHLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyethyl)sulfamoyl]-5-(2-methyl-1H-1,3-benzodiazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-[(2-methoxyethyl)sulfamoyl]-5-(2-methyl-1,3-benzodiazol-1-yl)benzoic acid
• Synonyms: 3-{[(2-methoxyethyl)amino]sulfonyl}-5-(2-methyl-1H-benzimidazol-1-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6331542
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.0055729616
• LogD (pH = 7.4): -1.2761803
• Log P: 0.10095245
• Molar Refractivity: 109.7571 cm^3
• Polarizability: 40.506367 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.73
• LOG S: -4.37
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 6