N-(piperidin-4-yl)methanesulfonamide hydrate hydrochloride

• ChemBase ID: 144366
• Molecular Formular: C6H17ClN2O3S
• Molecular Mass: 232.72878
• Monoisotopic Mass: 232.06484109
• SMILES: CS(=O)(=O)NC1CCNCC1.O.Cl
• Canonical SMILES: CS(=O)(=O)NC1CCNCC1.O.Cl
• InChI: InChI=1S/C6H14N2O2S.ClH.H2O/c1-11(9,10)8-6-2-4-7-5-3-6;;/h6-8H,2-5H2,1H3;1H;1H2
• InChIKey: JMLOYEGLSFHMDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-4-yl)methanesulfonamide hydrate hydrochloride
• IUPAC Traditional name: N-(piperidin-4-yl)methanesulfonamide hydrate hydrochloride
• Synonyms: N-Piperidin-4-ylmethanesulfonamide hydrochloride hydrate

Database IDs

• MDL Number: MFCD18428111
• PubChem SID: 162238581
• PubChem CID: 53398971

CALCULATED PROPERTIES

• Acid pKa: 11.614089
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.8875413
• LogD (pH = 7.4): -4.1961136
• Log P: -1.8494536
• Molar Refractivity: 43.12 cm^3
• Polarizability: 17.934917 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H17ClN2O3S

DETAILS

Sigma Aldrich - CBR01053

Analysis Note
may contain up to 1.5 eq HCl and/or trace amounts methanesulfonic acid
Other Notes
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Legal Information
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