3-(piperidine-1-sulfonyl)pyridine

• ChemBase ID: 90571
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S(=O)(=O)(c1cccnc1)N1CCCCC1
• Canonical SMILES: O=S(=O)(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C10H14N2O2S/c13-15(14,10-5-4-6-11-9-10)12-7-2-1-3-8-12/h4-6,9H,1-3,7-8H2
• InChIKey: YVNUZIJEPPTRCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidine-1-sulfonyl)pyridine
• IUPAC Traditional name: 3-(piperidine-1-sulfonyl)pyridine
• Synonyms: 1-(Pyridin-3-ylsulphonyl)piperidine; 3-(Piperidin-1-ylsulphonyl)pyridine 98%

Database IDs

• CAS Number: 26103-49-1
• MDL Number: MFCD05149384
• PubChem SID: 162077368
• PubChem CID: 3623948

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6593075
• LogD (pH = 7.4): 0.65932226
• Log P: 0.65932244
• Molar Refractivity: 57.9944 cm^3
• Polarizability: 23.206116 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant