methyl 3-(2-chlorobenzenesulfonamido)-5-[(2-phenoxyacetamido)methyl]benzoate

• ChemBase ID: 574356
• Molecular Formular: C23H21ClN2O6S
• Molecular Mass: 488.94064
• Monoisotopic Mass: 488.08088508
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)COc1ccccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)COc2ccccc2)cc(c1)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C23H21ClN2O6S/c1-31-23(28)17-11-16(14-25-22(27)15-32-19-7-3-2-4-8-19)12-18(13-17)26-33(29,30)21-10-6-5-9-20(21)24/h2-13,26H,14-15H2,1H3,(H,25,27)
• InChIKey: XHDVLEGFCBZMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chlorobenzenesulfonamido)-5-[(2-phenoxyacetamido)methyl]benzoate
• IUPAC Traditional name: methyl 3-(2-chlorobenzenesulfonamido)-5-[(2-phenoxyacetamido)methyl]benzoate
• Synonyms: methyl 3-{[(2-chlorophenyl)sulfonyl]amino}-5-{[(phenoxyacetyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.037616
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5189703
• LogD (pH = 7.4): 3.112275
• Log P: 3.5299513
• Molar Refractivity: 123.5996 cm^3
• Polarizability: 48.572933 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.97
• LOG S: -4.36
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 8