2-[(4-aminophenyl)sulfanyl]-N-(2,5-difluorophenyl)acetamide

• ChemBase ID: 44268
• Molecular Formular: C14H12F2N2OS
• Molecular Mass: 294.3196864
• Monoisotopic Mass: 294.06384045
• SMILES: c1(NC(=O)CSc2ccc(N)cc2)cc(ccc1F)F
• Canonical SMILES: O=C(Nc1cc(F)ccc1F)CSc1ccc(cc1)N
• InChI: InChI=1S/C14H12F2N2OS/c15-9-1-6-12(16)13(7-9)18-14(19)8-20-11-4-2-10(17)3-5-11/h1-7H,8,17H2,(H,18,19)
• InChIKey: SUDTXKHIZDQENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
• IUPAC Traditional name: 2-[(4-aminophenyl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
• Synonyms: 2-[(4-Aminophenyl)sulfanyl]-N-(2,5-difluorophenyl)acetamide; 2-[(4-Aminophenyl)thio]-N-(2,5-difluorophenyl)acetamide

Database IDs

• MDL Number: MFCD07021305
• PubChem SID: 162049031
• PubChem CID: 2783299

CALCULATED PROPERTIES

• Acid pKa: 11.412878
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6391473
• LogD (pH = 7.4): 2.658598
• Log P: 2.6588922
• Molar Refractivity: 78.4596 cm^3
• Polarizability: 28.360277 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%