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

• ChemBase ID: 633837
• Molecular Formular: C20H21ClN2O5S
• Molecular Mass: 436.90914
• Monoisotopic Mass: 436.08597046
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1CCC1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2CCC2)cc(c1)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C20H21ClN2O5S/c1-28-20(25)15-9-13(12-22-19(24)14-5-4-6-14)10-16(11-15)23-29(26,27)18-8-3-2-7-17(18)21/h2-3,7-11,14,23H,4-6,12H2,1H3,(H,22,24)
• InChIKey: OOPBASNZHWZCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0376167
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2264316
• LogD (pH = 7.4): 2.8197374
• Log P: 3.2374127
• Molar Refractivity: 109.6377 cm^3
• Polarizability: 43.110104 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: 3.13
• LOG S: -4.21
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 6