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

• ChemBase ID: 560619
• Molecular Formular: C22H18ClFN2O5S
• Molecular Mass: 476.9051232
• Monoisotopic Mass: 476.06089859
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1c(F)cccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccccc2F)cc(c1)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H18ClFN2O5S/c1-31-22(28)15-10-14(13-25-21(27)17-6-2-4-8-19(17)24)11-16(12-15)26-32(29,30)20-9-5-3-7-18(20)23/h2-12,26H,13H2,1H3,(H,25,27)
• InChIKey: XXFKMKZUSMRIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0376134
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9989429
• LogD (pH = 7.4): 3.592247
• Log P: 4.009924
• Molar Refractivity: 118.5244 cm^3
• Polarizability: 45.555634 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.03
• LOG S: -5.58
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 6