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

• ChemBase ID: 77264
• Molecular Formular: C14H13BrN2OS
• Molecular Mass: 337.23482
• Monoisotopic Mass: 335.99319605
• SMILES: N(c1ccc(cc1)Br)C(=O)CSc1ccc(cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)Br)CSc1ccc(cc1)N
• InChI: InChI=1S/C14H13BrN2OS/c15-10-1-5-12(6-2-10)17-14(18)9-19-13-7-3-11(16)4-8-13/h1-8H,9,16H2,(H,17,18)
• InChIKey: PACVUCFBJXDJNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03415360
• PubChem SID: 162042137
• PubChem CID: 3330652

CALCULATED PROPERTIES

• Acid pKa: 13.6018095
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1181543
• LogD (pH = 7.4): 3.141929
• Log P: 3.142241
• Molar Refractivity: 85.6496 cm^3
• Polarizability: 31.715515 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true