2-[(2-aminophenyl)sulfanyl]-N-(2-chlorophenyl)acetamide

• ChemBase ID: 14577
• Molecular Formular: C14H13ClN2OS
• Molecular Mass: 292.78382
• Monoisotopic Mass: 292.04371173
• SMILES: c1(SCC(=O)Nc2c(cccc2)Cl)c(cccc1)N
• Canonical SMILES: O=C(Nc1ccccc1Cl)CSc1ccccc1N
• InChI: InChI=1S/C14H13ClN2OS/c15-10-5-1-3-7-12(10)17-14(18)9-19-13-8-4-2-6-11(13)16/h1-8H,9,16H2,(H,17,18)
• InChIKey: XLWHGWZWZUUUBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminophenyl)sulfanyl]-N-(2-chlorophenyl)acetamide
• IUPAC Traditional name: 2-[(2-aminophenyl)sulfanyl]-N-(2-chlorophenyl)acetamide
• Synonyms: 2-(2-Amino-phenylsulfanyl)-N-(2-chloro-phenyl)-acetamide

Database IDs

• CAS Number: 436094-41-6
• MDL Number: MFCD02152542
• PubChem SID: 160977884
• PubChem CID: 1134178

CALCULATED PROPERTIES

• Acid pKa: 12.3548
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9752214
• LogD (pH = 7.4): 2.9774992
• Log P: 2.977533
• Molar Refractivity: 82.8316 cm^3
• Polarizability: 30.865576 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false