2-[(4-aminophenyl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide

• ChemBase ID: 36110
• Molecular Formular: C16H17ClN2O2S
• Molecular Mass: 336.83638
• Monoisotopic Mass: 336.06992647
• SMILES: C(=O)(Nc1cc(ccc1OC)Cl)C(Sc1ccc(N)cc1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)C(Sc1ccc(cc1)N)C)Cl
• InChI: InChI=1S/C16H17ClN2O2S/c1-10(22-13-6-4-12(18)5-7-13)16(20)19-14-9-11(17)3-8-15(14)21-2/h3-10H,18H2,1-2H3,(H,19,20)
• InChIKey: DJEIIMSIJWXHTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09561443
• PubChem SID: 160999417
• PubChem CID: 20182388

CALCULATED PROPERTIES

• Acid pKa: 11.874935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3668728
• LogD (pH = 7.4): 3.3883314
• Log P: 3.3886259
• Molar Refractivity: 93.7887 cm^3
• Polarizability: 35.211277 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