2-[(4-aminophenyl)sulfanyl]-N,N-diphenylacetamide

• ChemBase ID: 36136
• Molecular Formular: C20H18N2OS
• Molecular Mass: 334.43472
• Monoisotopic Mass: 334.11398421
• SMILES: N(C(=O)CSc1ccc(N)cc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: Nc1ccc(cc1)SCC(=O)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H18N2OS/c21-16-11-13-19(14-12-16)24-15-20(23)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14H,15,21H2
• InChIKey: FMBIRNKFQOMRCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09561393
• PubChem SID: 160999443
• PubChem CID: 20182324

CALCULATED PROPERTIES

• Acid pKa: 13.314658
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.874709
• LogD (pH = 7.4): 3.8952441
• Log P: 3.8955128
• Molar Refractivity: 100.9203 cm^3
• Polarizability: 38.59316 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false