2-[(4-aminophenyl)sulfanyl]-N-(2,3,5,6-tetrafluorophenyl)propanamide

• ChemBase ID: 36130
• Molecular Formular: C15H12F4N2OS
• Molecular Mass: 344.3271928
• Monoisotopic Mass: 344.06064689
• SMILES: c1(NC(=O)C(Sc2ccc(N)cc2)C)c(c(cc(c1F)F)F)F
• Canonical SMILES: O=C(C(Sc1ccc(cc1)N)C)Nc1c(F)c(F)cc(c1F)F
• InChI: InChI=1S/C15H12F4N2OS/c1-7(23-9-4-2-8(20)3-5-9)15(22)21-14-12(18)10(16)6-11(17)13(14)19/h2-7H,20H2,1H3,(H,21,22)
• InChIKey: FPNHKHPLCFNOOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)sulfanyl]-N-(2,3,5,6-tetrafluorophenyl)propanamide
• IUPAC Traditional name: 2-[(4-aminophenyl)sulfanyl]-N-(2,3,5,6-tetrafluorophenyl)propanamide
• Synonyms: 2-[(4-Aminophenyl)thio]-N-(2,3,5,6-tetrafluorophenyl)propanamide

Database IDs

• MDL Number: MFCD09561572
• PubChem SID: 160999437
• PubChem CID: 20182581

CALCULATED PROPERTIES

• Acid pKa: 10.0782995
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4959588
• LogD (pH = 7.4): 3.5119765
• Log P: 3.5130603
• Molar Refractivity: 83.3863 cm^3
• Polarizability: 29.750427 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false