N-{4-[(4-bromophenyl)sulfanyl]phenyl}-2-chloroacetamide

• ChemBase ID: 244805
• Molecular Formular: C14H11BrClNOS
• Molecular Mass: 356.66524
• Monoisotopic Mass: 354.94332466
• SMILES: C(=O)(Nc1ccc(Sc2ccc(Br)cc2)cc1)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)Sc1ccc(cc1)Br
• InChI: InChI=1S/C14H11BrClNOS/c15-10-1-5-12(6-2-10)19-13-7-3-11(4-8-13)17-14(18)9-16/h1-8H,9H2,(H,17,18)
• InChIKey: XFPUYASHEGDWCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(4-bromophenyl)sulfanyl]phenyl}-2-chloroacetamide
• IUPAC Traditional name: N-{4-[(4-bromophenyl)sulfanyl]phenyl}-2-chloroacetamide
• Synonyms: N-{4-[(4-bromophenyl)thio]phenyl}-2-chloroacetamide

Database IDs

• CAS Number: 38007-83-9
• MDL Number: MFCD00665609
• PubChem SID: 164300715
• PubChem CID: 2302463

CALCULATED PROPERTIES

• Acid pKa: 13.391745
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.705802
• LogD (pH = 7.4): 4.7058015
• Log P: 4.705802
• Molar Refractivity: 85.9811 cm^3
• Polarizability: 32.43243 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.031

Product Information

• Purity: 95%