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

• ChemBase ID: 95273
• Molecular Formular: C16H12ClF3N2O4S
• Molecular Mass: 420.7906896
• Monoisotopic Mass: 420.01584021
• SMILES: [N+](=O)(c1c(cc(c(c1)C(F)(F)F)Cl)SCC(=O)Nc1ccccc1OC)[O-]
• Canonical SMILES: COc1ccccc1NC(=O)CSc1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C16H12ClF3N2O4S/c1-26-13-5-3-2-4-11(13)21-15(23)8-27-14-7-10(17)9(16(18,19)20)6-12(14)22(24)25/h2-7H,8H2,1H3,(H,21,23)
• InChIKey: FZVNCCCWIRTFHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00116104
• PubChem SID: 162081923
• PubChem CID: 2779477

CALCULATED PROPERTIES

• Acid pKa: 12.142198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4666204
• LogD (pH = 7.4): 4.466613
• Log P: 4.4666204
• Molar Refractivity: 97.8928 cm^3
• Polarizability: 35.47882 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true