N-[4-(piperazin-1-yl)phenyl]methanesulfonamide hydrochloride

• ChemBase ID: 245651
• Molecular Formular: C11H18ClN3O2S
• Molecular Mass: 291.79752
• Monoisotopic Mass: 291.08082551
• SMILES: S(=O)(=O)(Nc1ccc(N2CCNCC2)cc1)C.Cl
• Canonical SMILES: CS(=O)(=O)Nc1ccc(cc1)N1CCNCC1.Cl
• InChI: InChI=1S/C11H17N3O2S.ClH/c1-17(15,16)13-10-2-4-11(5-3-10)14-8-6-12-7-9-14;/h2-5,12-13H,6-9H2,1H3;1H
• InChIKey: XTCHLADGBZLOCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(piperazin-1-yl)phenyl]methanesulfonamide hydrochloride
• IUPAC Traditional name: N-[4-(piperazin-1-yl)phenyl]methanesulfonamide hydrochloride
• Synonyms: N-[4-(piperazin-1-yl)phenyl]methanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD22048034
• PubChem SID: 164301561
• PubChem CID: 18759927

CALCULATED PROPERTIES

• Acid pKa: 11.779432
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0964146
• LogD (pH = 7.4): -1.5916803
• Log P: -0.0814995
• Molar Refractivity: 67.9252 cm^3
• Polarizability: 26.788244 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.393

Product Information

• Purity: 95%