2-[(4-aminophenyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 36143
• Molecular Formular: C16H15F3N2OS
• Molecular Mass: 340.3633096
• Monoisotopic Mass: 340.08571877
• SMILES: C(c1cc(NC(=O)C(Sc2ccc(N)cc2)C)ccc1)(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)SC(C(=O)Nc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H15F3N2OS/c1-10(23-14-7-5-12(20)6-8-14)15(22)21-13-4-2-3-11(9-13)16(17,18)19/h2-10H,20H2,1H3,(H,21,22)
• InChIKey: UWAAAUZTMKPFFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 2-[(4-aminophenyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
• Synonyms: 2-[(4-Aminophenyl)thio]-N-[3-(trifluoromethyl)-phenyl]propanamide

Database IDs

• MDL Number: MFCD09561482
• PubChem SID: 160999450
• PubChem CID: 20182458

CALCULATED PROPERTIES

• Acid pKa: 13.317196
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.796169
• LogD (pH = 7.4): 3.8197908
• Log P: 3.820101
• Molar Refractivity: 88.4944 cm^3
• Polarizability: 31.856491 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false