dimethyl({[2-(piperidin-4-yl)ethyl]sulfamoyl})amine hydrochloride

• ChemBase ID: 62910
• Molecular Formular: C9H22ClN3O2S
• Molecular Mass: 271.80788
• Monoisotopic Mass: 271.11212564
• SMILES: S(=O)(=O)(N(C)C)NCCC1CCNCC1.Cl
• Canonical SMILES: CN(S(=O)(=O)NCCC1CCNCC1)C.Cl
• InChI: InChI=1S/C9H21N3O2S.ClH/c1-12(2)15(13,14)11-8-5-9-3-6-10-7-4-9;/h9-11H,3-8H2,1-2H3;1H
• InChIKey: IFQSITTVEFVHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[2-(piperidin-4-yl)ethyl]sulfamoyl})amine hydrochloride
• IUPAC Traditional name: dimethyl({[2-(piperidin-4-yl)ethyl]sulfamoyl})amine hydrochloride
• Synonyms: N,N-Dimethyl-N'-(2-piperidin-4-ylethyl) sulfamide hydrochloride

Database IDs

• MDL Number: MFCD16621901
• PubChem SID: 162028649
• PubChem CID: 71298899

CALCULATED PROPERTIES

• Acid pKa: 11.969751
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.080891
• LogD (pH = 7.4): -3.6239512
• Log P: -0.97711056
• Molar Refractivity: 61.1841 cm^3
• Polarizability: 24.960646 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false