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

• ChemBase ID: 36121
• Molecular Formular: C17H19N3O2S
• Molecular Mass: 329.41666
• Monoisotopic Mass: 329.11979786
• SMILES: C(=O)(Nc1ccc(NC(=O)C)cc1)C(Sc1ccc(N)cc1)C
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)NC(=O)C)Sc1ccc(cc1)N
• InChI: InChI=1S/C17H19N3O2S/c1-11(23-16-9-3-13(18)4-10-16)17(22)20-15-7-5-14(6-8-15)19-12(2)21/h3-11H,18H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: BZKIMVUQTGWOLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)sulfanyl]-N-(4-acetamidophenyl)propanamide
• IUPAC Traditional name: 2-[(4-aminophenyl)sulfanyl]-N-(4-acetamidophenyl)propanamide
• Synonyms: N-[4-(Acetylamino)phenyl]-2-[(4-aminophenyl)thio]-propanamide

Database IDs

• MDL Number: MFCD09561318
• PubChem SID: 160999428
• PubChem CID: 20182217

CALCULATED PROPERTIES

• Acid pKa: 13.609221
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.155285
• LogD (pH = 7.4): 2.179643
• Log P: 2.1799629
• Molar Refractivity: 97.3837 cm^3
• Polarizability: 35.7041 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false