ethyl 3,3,3-trifluoro-2-(4-methylbenzenesulfonamido)-2-{[2-(trifluoromethyl)phenyl]amino}propanoate

• ChemBase ID: 95484
• Molecular Formular: C19H18F6N2O4S
• Molecular Mass: 484.4126392
• Monoisotopic Mass: 484.08914739
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NC(C(F)(F)F)(Nc1c(cccc1)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(NS(=O)(=O)c1ccc(cc1)C)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H18F6N2O4S/c1-3-31-16(28)17(19(23,24)25,26-15-7-5-4-6-14(15)18(20,21)22)27-32(29,30)13-10-8-12(2)9-11-13/h4-11,26-27H,3H2,1-2H3
• InChIKey: WVKWWSHRARYVGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,3,3-trifluoro-2-(4-methylbenzenesulfonamido)-2-{[2-(trifluoromethyl)phenyl]amino}propanoate
• IUPAC Traditional name: ethyl 3,3,3-trifluoro-2-(4-methylbenzenesulfonamido)-2-{[2-(trifluoromethyl)phenyl]amino}propanoate
• Synonyms: ethyl 3,3,3-trifluoro-2-{[(4-methylphenyl)sulphonyl]amino}-2-[2-(trifluoromethyl)anilino]propanoate

Database IDs

• MDL Number: MFCD00829364
• PubChem SID: 162082133
• PubChem CID: 2779858

CALCULATED PROPERTIES

• Acid pKa: 7.0086193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.256478
• LogD (pH = 7.4): 4.7796187
• Log P: 5.2690663
• Molar Refractivity: 104.4581 cm^3
• Polarizability: 38.865196 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false