N-{4-[(2-aminophenyl)sulfanyl]-3-nitrophenyl}acetamide

• ChemBase ID: 74367
• Molecular Formular: C14H13N3O3S
• Molecular Mass: 303.33632
• Monoisotopic Mass: 303.06776229
• SMILES: Nc1c(cccc1)Sc1ccc(cc1[N+](=O)[O-])NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)[N+](=O)[O-])Sc1ccccc1N
• InChI: InChI=1S/C14H13N3O3S/c1-9(18)16-10-6-7-14(12(8-10)17(19)20)21-13-5-3-2-4-11(13)15/h2-8H,15H2,1H3,(H,16,18)
• InChIKey: GCQOIFOJPTWEEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(2-aminophenyl)sulfanyl]-3-nitrophenyl}acetamide
• IUPAC Traditional name: N-{4-[(2-aminophenyl)sulfanyl]-3-nitrophenyl}acetamide
• Synonyms: 4-Acetamido-2'-amino-2-nitrodiphenyl sulphide

Database IDs

• MDL Number: MFCD06796287
• PubChem SID: 162039286
• PubChem CID: 24721654

CALCULATED PROPERTIES

• Acid pKa: 13.740067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.50976
• LogD (pH = 7.4): 2.510751
• Log P: 2.510764
• Molar Refractivity: 85.6302 cm^3
• Polarizability: 30.864008 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true