2-[(4-aminophenyl)sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide

• ChemBase ID: 36137
• Molecular Formular: C16H17ClN2O2S
• Molecular Mass: 336.83638
• Monoisotopic Mass: 336.06992647
• SMILES: c1(NC(=O)CSc2ccc(N)cc2)c(cc(c(c1)C)Cl)OC
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)CSc1ccc(cc1)N)C
• InChI: InChI=1S/C16H17ClN2O2S/c1-10-7-14(15(21-2)8-13(10)17)19-16(20)9-22-12-5-3-11(18)4-6-12/h3-8H,9,18H2,1-2H3,(H,19,20)
• InChIKey: NWRFVLFNTFGWJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
• IUPAC Traditional name: 2-[(4-aminophenyl)sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
• Synonyms: 2-[(4-Aminophenyl)thio]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide

Database IDs

• MDL Number: MFCD09561441
• PubChem SID: 160999444
• PubChem CID: 20182386

CALCULATED PROPERTIES

• Acid pKa: 12.122938
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3111446
• LogD (pH = 7.4): 3.3329895
• Log P: 3.3332832
• Molar Refractivity: 94.336 cm^3
• Polarizability: 35.13914 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false