N-(piperidin-3-yl)ethane-1-sulfonamide

• ChemBase ID: 264923
• Molecular Formular: C7H16N2O2S
• Molecular Mass: 192.27914
• Monoisotopic Mass: 192.09324876
• SMILES: S(=O)(=O)(NC1CNCCC1)CC
• Canonical SMILES: CCS(=O)(=O)NC1CCCNC1
• InChI: InChI=1S/C7H16N2O2S/c1-2-12(10,11)9-7-4-3-5-8-6-7/h7-9H,2-6H2,1H3
• InChIKey: WYUCPVGWKMYASA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-3-yl)ethane-1-sulfonamide
• IUPAC Traditional name: N-(piperidin-3-yl)ethanesulfonamide
• Synonyms: N-(piperidin-3-yl)ethane-1-sulfonamide

Database IDs

• MDL Number: MFCD09802828
• PubChem SID: 164320833
• PubChem CID: 18069591

CALCULATED PROPERTIES

• Acid pKa: 11.303129
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7316005
• LogD (pH = 7.4): -2.248497
• Log P: -0.7014152
• Molar Refractivity: 47.7716 cm^3
• Polarizability: 19.764751 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.255

Product Information

• Purity: 95%