N-(4-acetylphenyl)-2-[(4-aminophenyl)sulfanyl]propanamide

• ChemBase ID: 36109
• Molecular Formular: C17H18N2O2S
• Molecular Mass: 314.40202
• Monoisotopic Mass: 314.10889883
• SMILES: C(=O)(Nc1ccc(C(=O)C)cc1)C(Sc1ccc(N)cc1)C
• Canonical SMILES: O=C(C(Sc1ccc(cc1)N)C)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C17H18N2O2S/c1-11(20)13-3-7-15(8-4-13)19-17(21)12(2)22-16-9-5-14(18)6-10-16/h3-10,12H,18H2,1-2H3,(H,19,21)
• InChIKey: FQGGCNOLUHUXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-2-[(4-aminophenyl)sulfanyl]propanamide
• IUPAC Traditional name: N-(4-acetylphenyl)-2-[(4-aminophenyl)sulfanyl]propanamide
• Synonyms: N-(4-Acetylphenyl)-2-[(4-aminophenyl)thio]-propanamide

Database IDs

• MDL Number: MFCD09561100
• PubChem SID: 160999416
• PubChem CID: 20181915

CALCULATED PROPERTIES

• Acid pKa: 13.061428
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4759383
• LogD (pH = 7.4): 2.499589
• Log P: 2.4999
• Molar Refractivity: 92.9235 cm^3
• Polarizability: 34.559456 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false