2-[(4-aminophenyl)sulfanyl]-N-(4-methoxyphenyl)acetamide

• ChemBase ID: 77266
• Molecular Formular: C15H16N2O2S
• Molecular Mass: 288.36474
• Monoisotopic Mass: 288.09324876
• SMILES: N(c1ccc(cc1)OC)C(=O)CSc1ccc(cc1)N
• Canonical SMILES: COc1ccc(cc1)NC(=O)CSc1ccc(cc1)N
• InChI: InChI=1S/C15H16N2O2S/c1-19-13-6-4-12(5-7-13)17-15(18)10-20-14-8-2-11(16)3-9-14/h2-9H,10,16H2,1H3,(H,17,18)
• InChIKey: WVIWBKXEBGLNAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05155022
• PubChem SID: 162042139
• PubChem CID: 3846730

CALCULATED PROPERTIES

• Acid pKa: 14.100144
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1914675
• LogD (pH = 7.4): 2.2155018
• Log P: 2.215817
• Molar Refractivity: 84.49 cm^3
• Polarizability: 31.49978 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true