2-sulfanyl-N-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide

• ChemBase ID: 232784
• Molecular Formular: C17H11F3N2OS
• Molecular Mass: 348.3422496
• Monoisotopic Mass: 348.05441864
• SMILES: C(=O)(c1c2c(nc(c1)S)cccc2)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: Sc1nc2ccccc2c(c1)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H11F3N2OS/c18-17(19,20)12-6-2-4-8-14(12)22-16(23)11-9-15(24)21-13-7-3-1-5-10(11)13/h1-9H,(H,21,24)(H,22,23)
• InChIKey: ULKAJGWDCABEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-N-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2-sulfanyl-N-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide
• Synonyms: 2-mercapto-N-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide

Database IDs

• MDL Number: MFCD03152398
• PubChem SID: 164288694
• PubChem CID: 2345016

CALCULATED PROPERTIES

• Acid pKa: 7.2803636
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.781424
• LogD (pH = 7.4): 4.444133
• Log P: 4.7882986
• Molar Refractivity: 89.8098 cm^3
• Polarizability: 33.566605 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.704

Product Information

• Purity: 95%