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

• ChemBase ID: 36127
• Molecular Formular: C15H15BrN2OS
• Molecular Mass: 351.2614
• Monoisotopic Mass: 350.00884611
• SMILES: C(=O)(Nc1c(Br)cccc1)C(Sc1ccc(N)cc1)C
• Canonical SMILES: O=C(C(Sc1ccc(cc1)N)C)Nc1ccccc1Br
• InChI: InChI=1S/C15H15BrN2OS/c1-10(20-12-8-6-11(17)7-9-12)15(19)18-14-5-3-2-4-13(14)16/h2-10H,17H2,1H3,(H,18,19)
• InChIKey: KXWQPEKGHMBRQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09561708
• PubChem SID: 160999434
• PubChem CID: 20182769

CALCULATED PROPERTIES

• Acid pKa: 12.460333
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6876101
• LogD (pH = 7.4): 3.710699
• Log P: 3.7110052
• Molar Refractivity: 90.1435 cm^3
• Polarizability: 33.549786 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