methyl 3-[(phenylformamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate

• ChemBase ID: 348123
• Molecular Formular: C23H19F3N2O5S
• Molecular Mass: 492.4675696
• Monoisotopic Mass: 492.09667738
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1ccccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccccc2)cc(c1)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H19F3N2O5S/c1-33-22(30)17-10-15(14-27-21(29)16-6-3-2-4-7-16)11-19(12-17)28-34(31,32)20-9-5-8-18(13-20)23(24,25)26/h2-13,28H,14H2,1H3,(H,27,29)
• InChIKey: PIVSLNGYEQHXMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(phenylformamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• IUPAC Traditional name: methyl 3-[(phenylformamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• Synonyms: methyl 3-[(benzoylamino)methyl]-5-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5959706
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1379547
• LogD (pH = 7.4): 3.957468
• Log P: 4.141026
• Molar Refractivity: 119.4769 cm^3
• Polarizability: 45.034565 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: 4.75
• LOG S: -6.5
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 6