methyl 3-[(cyclobutylformamido)methyl]-5-(4-fluorobenzenesulfonamido)benzoate

• ChemBase ID: 644633
• Molecular Formular: C20H21FN2O5S
• Molecular Mass: 420.4545432
• Monoisotopic Mass: 420.115521
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1CCC1)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)C1CCC1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O5S/c1-28-20(25)15-9-13(12-22-19(24)14-3-2-4-14)10-17(11-15)23-29(26,27)18-7-5-16(21)6-8-18/h5-11,14,23H,2-4,12H2,1H3,(H,22,24)
• InChIKey: BCQNOMBHCRNRNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(cyclobutylformamido)methyl]-5-(4-fluorobenzenesulfonamido)benzoate
• IUPAC Traditional name: methyl 3-[(cyclobutylformamido)methyl]-5-(4-fluorobenzenesulfonamido)benzoate
• Synonyms: methyl 3-{[(cyclobutylcarbonyl)amino]methyl}-5-{[(4-fluorophenyl)sulfonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8130226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7742035
• LogD (pH = 7.4): 2.652923
• Log P: 2.7760699
• Molar Refractivity: 105.0493 cm^3
• Polarizability: 40.8978 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: 2.86
• LOG S: -4.33
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 6