5-(piperidine-1-sulfonyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 237267
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: S(=O)(=O)(c1c[nH]c(=O)cc1)N1CCCCC1
• Canonical SMILES: O=c1ccc(c[nH]1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C10H14N2O3S/c13-10-5-4-9(8-11-10)16(14,15)12-6-2-1-3-7-12/h4-5,8H,1-3,6-7H2,(H,11,13)
• InChIKey: OBVYPGJJMNVGLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidine-1-sulfonyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-(piperidine-1-sulfonyl)-1H-pyridin-2-one
• Synonyms: 5-(piperidine-1-sulfonyl)-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD12096498
• PubChem SID: 164293177
• PubChem CID: 5268015

CALCULATED PROPERTIES

• Acid pKa: 10.860306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17483899
• LogD (pH = 7.4): -0.1749706
• Log P: -0.1748373
• Molar Refractivity: 62.05 cm^3
• Polarizability: 23.794651 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.166

Product Information

• Purity: 95%