methyl 3-(2-chlorobenzenesulfonamido)-5-{[2-(2-methylphenyl)acetamido]methyl}benzoate

• ChemBase ID: 598160
• Molecular Formular: C24H23ClN2O5S
• Molecular Mass: 486.96782
• Monoisotopic Mass: 486.10162053
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)Cc1c(C)cccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cc2ccccc2C)cc(c1)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C24H23ClN2O5S/c1-16-7-3-4-8-18(16)14-23(28)26-15-17-11-19(24(29)32-2)13-20(12-17)27-33(30,31)22-10-6-5-9-21(22)25/h3-13,27H,14-15H2,1-2H3,(H,26,28)
• InChIKey: HDSAHPHVBSZFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0376167
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.349828
• LogD (pH = 7.4): 3.9431338
• Log P: 4.360809
• Molar Refractivity: 127.4006 cm^3
• Polarizability: 49.62288 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.97
• LOG S: -5.39
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 7