2-[(4-aminophenyl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide

• ChemBase ID: 36124
• Molecular Formular: C15H14Cl2N2OS
• Molecular Mass: 341.25546
• Monoisotopic Mass: 340.02038944
• SMILES: C(=O)(Nc1cc(cc(c1)Cl)Cl)C(Sc1ccc(N)cc1)C
• Canonical SMILES: O=C(C(Sc1ccc(cc1)N)C)Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C15H14Cl2N2OS/c1-9(21-14-4-2-12(18)3-5-14)15(20)19-13-7-10(16)6-11(17)8-13/h2-9H,18H2,1H3,(H,19,20)
• InChIKey: JSROSNJVDYDFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
• IUPAC Traditional name: 2-[(4-aminophenyl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
• Synonyms: 2-[(4-Aminophenyl)thio]-N-(3,5-dichlorophenyl)-propanamide

Database IDs

• MDL Number: MFCD09561507
• PubChem SID: 160999431
• PubChem CID: 20182493

CALCULATED PROPERTIES

• Acid pKa: 13.003848
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1274905
• LogD (pH = 7.4): 4.1500454
• Log P: 4.150342
• Molar Refractivity: 92.1303 cm^3
• Polarizability: 34.580177 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