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

• ChemBase ID: 22496
• Molecular Formular: C13H17ClN2O3S
• Molecular Mass: 316.80368
• Monoisotopic Mass: 316.06484109
• SMILES: c1c(ccc(c1Cl)N1CCC(CC1)C(=O)N)S(=O)(=O)C
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ccc(cc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C13H17ClN2O3S/c1-20(18,19)10-2-3-12(11(14)8-10)16-6-4-9(5-7-16)13(15)17/h2-3,8-9H,4-7H2,1H3,(H2,15,17)
• InChIKey: ZAVAIGDZIKDSOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09064898
• PubChem SID: 160985803
• PubChem CID: 28306244

CALCULATED PROPERTIES

• Acid pKa: 14.851343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.791809
• LogD (pH = 7.4): 0.7918109
• Log P: 0.7918109
• Molar Refractivity: 79.4991 cm^3
• Polarizability: 30.929235 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false