2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-N-(4-fluorophenyl)acetamide

• ChemBase ID: 95276
• Molecular Formular: C15H9ClF4N2O3S
• Molecular Mass: 408.7551728
• Monoisotopic Mass: 407.99585372
• SMILES: [N+](=O)(c1cc(c(cc1SCC(=O)Nc1ccc(cc1)F)Cl)C(F)(F)F)[O-]
• Canonical SMILES: O=C(Nc1ccc(cc1)F)CSc1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C15H9ClF4N2O3S/c16-11-6-13(12(22(24)25)5-10(11)15(18,19)20)26-7-14(23)21-9-3-1-8(17)2-4-9/h1-6H,7H2,(H,21,23)
• InChIKey: VTUBTOOISADVLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-N-(4-fluorophenyl)acetamide
• IUPAC Traditional name: 2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-N-(4-fluorophenyl)acetamide
• Synonyms: N1-(4-fluorophenyl)-2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]thio}acetamide

Database IDs

• MDL Number: MFCD00218150
• PubChem SID: 162081926
• PubChem CID: 2779483

CALCULATED PROPERTIES

• Acid pKa: 13.858351
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7669935
• LogD (pH = 7.4): 4.7669935
• Log P: 4.7669935
• Molar Refractivity: 91.646 cm^3
• Polarizability: 32.768215 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true