N-(piperidin-3-ylmethyl)aminosulfonamide

• ChemBase ID: 258698
• Molecular Formular: C6H15N3O2S
• Molecular Mass: 193.2672
• Monoisotopic Mass: 193.08849774
• SMILES: S(=O)(=O)(NCC1CNCCC1)N
• Canonical SMILES: NS(=O)(=O)NCC1CCCNC1
• InChI: InChI=1S/C6H15N3O2S/c7-12(10,11)9-5-6-2-1-3-8-4-6/h6,8-9H,1-5H2,(H2,7,10,11)
• InChIKey: SSEIPSQLNISNJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-3-ylmethyl)aminosulfonamide
• IUPAC Traditional name: N-(piperidin-3-ylmethyl)aminosulfonamide
• Synonyms: amino-N-(piperidin-3-ylmethyl)sulfonamide

Database IDs

• MDL Number: MFCD09943817
• PubChem SID: 164314608
• PubChem CID: 21186538

CALCULATED PROPERTIES

• Acid pKa: 11.339706
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.849369
• LogD (pH = 7.4): -4.2994757
• Log P: -1.8663826
• Molar Refractivity: 46.6139 cm^3
• Polarizability: 19.464231 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): -1.063

Product Information

• Purity: 95%