1-(2-chloro-4-methanesulfonylphenyl)piperidine-3-carboxamide

• ChemBase ID: 22154
• Molecular Formular: C13H17ClN2O3S
• Molecular Mass: 316.80368
• Monoisotopic Mass: 316.06484109
• SMILES: c1c(ccc(c1Cl)N1CC(CCC1)C(=O)N)S(=O)(=O)C
• Canonical SMILES: NC(=O)C1CCCN(C1)c1ccc(cc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C13H17ClN2O3S/c1-20(18,19)10-4-5-12(11(14)7-10)16-6-2-3-9(8-16)13(15)17/h4-5,7,9H,2-3,6,8H2,1H3,(H2,15,17)
• InChIKey: NDFKJHXZDFOVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-methanesulfonylphenyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-chloro-4-methanesulfonylphenyl)piperidine-3-carboxamide
• Synonyms: 1-[2-Chloro-4-(methylsulfonyl)phenyl]piperidine-3-carboxamide

Database IDs

• MDL Number: MFCD09027730
• PubChem SID: 160985461
• PubChem CID: 44891091

CALCULATED PROPERTIES

• Acid pKa: 14.696273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9477177
• LogD (pH = 7.4): 0.9477184
• Log P: 0.9477184
• Molar Refractivity: 79.3451 cm^3
• Polarizability: 30.929224 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