1-(2-chloro-4-methanesulfonyl-5-methylphenyl)piperidine-4-carboxamide

• ChemBase ID: 22182
• Molecular Formular: C14H19ClN2O3S
• Molecular Mass: 330.83026
• Monoisotopic Mass: 330.08049116
• SMILES: c1(c(cc(c(c1)N1CCC(CC1)C(=O)N)Cl)S(=O)(=O)C)C
• Canonical SMILES: NC(=O)C1CCN(CC1)c1cc(C)c(cc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C14H19ClN2O3S/c1-9-7-12(11(15)8-13(9)21(2,19)20)17-5-3-10(4-6-17)14(16)18/h7-8,10H,3-6H2,1-2H3,(H2,16,18)
• InChIKey: WNLJSKKUOGWLEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-methanesulfonyl-5-methylphenyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-chloro-4-methanesulfonyl-5-methylphenyl)piperidine-4-carboxamide
• Synonyms: 1-[2-Chloro-5-methyl-4-(methylsulfonyl)phenyl]-piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD09027744
• PubChem SID: 160985489
• PubChem CID: 26597425

CALCULATED PROPERTIES

• Acid pKa: 15.003707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3052292
• LogD (pH = 7.4): 1.3052323
• Log P: 1.3052323
• Molar Refractivity: 84.5403 cm^3
• Polarizability: 32.68236 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false