5-(2-bromoacetamido)-2-chloro-N-cyclohexylbenzamide

• ChemBase ID: 32334
• Molecular Formular: C15H18BrClN2O2
• Molecular Mass: 373.67262
• Monoisotopic Mass: 372.02401751
• SMILES: c1(C(=O)NC2CCCCC2)c(ccc(c1)NC(=O)CBr)Cl
• Canonical SMILES: BrCC(=O)Nc1ccc(c(c1)C(=O)NC1CCCCC1)Cl
• InChI: InChI=1S/C15H18BrClN2O2/c16-9-14(20)18-11-6-7-13(17)12(8-11)15(21)19-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,18,20)(H,19,21)
• InChIKey: PBJRRWYKYUKTKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromoacetamido)-2-chloro-N-cyclohexylbenzamide
• IUPAC Traditional name: 5-(2-bromoacetamido)-2-chloro-N-cyclohexylbenzamide
• Synonyms: 5-[(2-Bromoacetyl)amino]-2-chloro-N-cyclohexylbenzamide

Database IDs

• MDL Number: MFCD12026614
• PubChem SID: 160995641
• PubChem CID: 46736657

CALCULATED PROPERTIES

• Acid pKa: 13.092795
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4114265
• LogD (pH = 7.4): 3.411426
• Log P: 3.4114268
• Molar Refractivity: 88.4518 cm^3
• Polarizability: 33.05387 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