2-(piperidine-1-sulfonyl)ethan-1-amine hydrochloride

• ChemBase ID: 30263
• Molecular Formular: C7H17ClN2O2S
• Molecular Mass: 228.74008
• Monoisotopic Mass: 228.06992647
• SMILES: S(=O)(=O)(N1CCCCC1)CCN.Cl
• Canonical SMILES: NCCS(=O)(=O)N1CCCCC1.Cl
• InChI: InChI=1S/C7H16N2O2S.ClH/c8-4-7-12(10,11)9-5-2-1-3-6-9;/h1-8H2;1H
• InChIKey: MVWSZQAXXBXHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidine-1-sulfonyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(piperidine-1-sulfonyl)ethanamine hydrochloride
• Synonyms: 2-(Piperidine-1-sulfonyl)-ethylamine hydrochloride

Database IDs

• MDL Number: MFCD08752501
• PubChem SID: 160993570
• PubChem CID: 17998888

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5711997
• LogD (pH = 7.4): -1.9646522
• Log P: -0.8823258
• Molar Refractivity: 48.0759 cm^3
• Polarizability: 19.764751 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false