2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-N-(2,4,6-trimethylphenyl)acetamide

• ChemBase ID: 95275
• Molecular Formular: C18H16ClF3N2O3S
• Molecular Mass: 432.8444496
• Monoisotopic Mass: 432.05222572
• SMILES: [N+](=O)(c1cc(c(cc1SCC(=O)Nc1c(cc(cc1C)C)C)Cl)C(F)(F)F)[O-]
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C)C)CSc1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C18H16ClF3N2O3S/c1-9-4-10(2)17(11(3)5-9)23-16(25)8-28-15-7-13(19)12(18(20,21)22)6-14(15)24(26)27/h4-7H,8H2,1-3H3,(H,23,25)
• InChIKey: UJHQCTQQPSFISE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-N-(2,4,6-trimethylphenyl)acetamide
• IUPAC Traditional name: 2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-N-(2,4,6-trimethylphenyl)acetamide
• Synonyms: N1-mesityl-2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]thio}acetamide

Database IDs

• MDL Number: MFCD00218149
• PubChem SID: 162081925
• PubChem CID: 2779481

CALCULATED PROPERTIES

• Acid pKa: 14.215538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.1645555
• LogD (pH = 7.4): 6.1645555
• Log P: 6.1645555
• Molar Refractivity: 106.5532 cm^3
• Polarizability: 38.130566 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false