4-(2-aminoethyl)-N,N-dimethylpiperidine-1-sulfonamide hydrochloride

• ChemBase ID: 62917
• Molecular Formular: C9H22ClN3O2S
• Molecular Mass: 271.80788
• Monoisotopic Mass: 271.11212564
• SMILES: S(=O)(=O)(N1CCC(CC1)CCN)N(C)C.Cl
• Canonical SMILES: NCCC1CCN(CC1)S(=O)(=O)N(C)C.Cl
• InChI: InChI=1S/C9H21N3O2S.ClH/c1-11(2)15(13,14)12-7-4-9(3-6-10)5-8-12;/h9H,3-8,10H2,1-2H3;1H
• InChIKey: JUWAHYLLBIRRBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethyl)-N,N-dimethylpiperidine-1-sulfonamide hydrochloride
• IUPAC Traditional name: 4-(2-aminoethyl)-N,N-dimethylpiperidine-1-sulfonamide hydrochloride
• Synonyms: 4-(2-Amino-ethyl)-piperidine-1-sulfonic acid dimethylamide hydrochloride

Database IDs

• MDL Number: MFCD21606172
• PubChem SID: 162028656
• PubChem CID: 71298903

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.082023
• LogD (pH = 7.4): -3.6572423
• Log P: -1.0582062
• Molar Refractivity: 61.3062 cm^3
• Polarizability: 24.960646 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false