N-[2-(piperazin-1-yl)phenyl]methanesulfonamide hydrochloride

• ChemBase ID: 87309
• Molecular Formular: C11H18ClN3O2S
• Molecular Mass: 291.79752
• Monoisotopic Mass: 291.08082551
• SMILES: N1(c2c(cccc2)NS(=O)(=O)C)CCNCC1.Cl
• Canonical SMILES: CS(=O)(=O)Nc1ccccc1N1CCNCC1.Cl
• InChI: InChI=1S/C11H17N3O2S.ClH/c1-17(15,16)13-10-4-2-3-5-11(10)14-8-6-12-7-9-14;/h2-5,12-13H,6-9H2,1H3;1H
• InChIKey: WWZJYEBQRPWIKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(piperazin-1-yl)phenyl]methanesulfonamide hydrochloride
• IUPAC Traditional name: N-[2-(piperazin-1-yl)phenyl]methanesulfonamide hydrochloride
• Synonyms: N-[2-(Piperazin-1-yl)phenyl]methylsulphonamide hydrochloride

Database IDs

• CAS Number: 199105-19-6
• PubChem SID: 162074418
• PubChem CID: 21283546

CALCULATED PROPERTIES

• Acid pKa: 10.258302
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0794222
• LogD (pH = 7.4): -1.553607
• Log P: -0.28256997
• Molar Refractivity: 67.9252 cm^3
• Polarizability: 26.79001 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant