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

• ChemBase ID: 550573
• Molecular Formular: C23H20ClFN2O5S
• Molecular Mass: 490.9317032
• Monoisotopic Mass: 490.07654865
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cc2cccc(c2)F)cc(c1)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C23H20ClFN2O5S/c1-32-23(29)17-9-16(14-26-22(28)12-15-5-4-6-18(25)10-15)11-19(13-17)27-33(30,31)21-8-3-2-7-20(21)24/h2-11,13,27H,12,14H2,1H3,(H,26,28)
• InChIKey: BFIXGGXBTULJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.66
• LOG S: -5.36
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 2
• LogD (pH = 5.5): 3.9791083
• LogD (pH = 7.4): 3.5724142
• Log P: 3.9900894
• Molar Refractivity: 122.5758 cm^3
• Polarizability: 47.58737 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 7.0376167
• H Acceptors: 4