3-(2-bromoacetamido)-N-(3-chlorophenyl)benzamide

• ChemBase ID: 32371
• Molecular Formular: C15H12BrClN2O2
• Molecular Mass: 367.62498
• Monoisotopic Mass: 365.97706731
• SMILES: C(=O)(Nc1cc(Cl)ccc1)c1cc(NC(=O)CBr)ccc1
• Canonical SMILES: BrCC(=O)Nc1cccc(c1)C(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C15H12BrClN2O2/c16-9-14(20)18-12-5-1-3-10(7-12)15(21)19-13-6-2-4-11(17)8-13/h1-8H,9H2,(H,18,20)(H,19,21)
• InChIKey: BCCOVEAHLSEJKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoacetamido)-N-(3-chlorophenyl)benzamide
• IUPAC Traditional name: 3-(2-bromoacetamido)-N-(3-chlorophenyl)benzamide
• Synonyms: 3-[(2-Bromoacetyl)amino]-N-(3-chlorophenyl)-benzamide

Database IDs

• MDL Number: MFCD12026647
• PubChem SID: 160995678
• PubChem CID: 46736692

CALCULATED PROPERTIES

• Acid pKa: 11.273716
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.629724
• LogD (pH = 7.4): 3.6296697
• Log P: 3.6297247
• Molar Refractivity: 88.996 cm^3
• Polarizability: 32.44758 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false