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

• ChemBase ID: 36129
• Molecular Formular: C15H15N3O3S
• Molecular Mass: 317.3629
• Monoisotopic Mass: 317.08341236
• SMILES: [N+](=O)(c1ccc(NC(=O)C(Sc2ccc(N)cc2)C)cc1)[O-]
• Canonical SMILES: O=C(C(Sc1ccc(cc1)N)C)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H15N3O3S/c1-10(22-14-8-2-11(16)3-9-14)15(19)17-12-4-6-13(7-5-12)18(20)21/h2-10H,16H2,1H3,(H,17,19)
• InChIKey: UJFBSKBKPSREJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09561159
• PubChem SID: 160999436
• PubChem CID: 20181986

CALCULATED PROPERTIES

• Acid pKa: 12.857274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8592813
• LogD (pH = 7.4): 2.8819385
• Log P: 2.8822367
• Molar Refractivity: 89.8454 cm^3
• Polarizability: 32.699154 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false