N-methyl-2-(piperazin-1-yl)benzene-1-sulfonamide hydrochloride

• ChemBase ID: 269502
• Molecular Formular: C11H18ClN3O2S
• Molecular Mass: 291.79752
• Monoisotopic Mass: 291.08082551
• SMILES: S(=O)(=O)(c1c(N2CCNCC2)cccc1)NC.Cl
• Canonical SMILES: CNS(=O)(=O)c1ccccc1N1CCNCC1.Cl
• InChI: InChI=1S/C11H17N3O2S.ClH/c1-12-17(15,16)11-5-3-2-4-10(11)14-8-6-13-7-9-14;/h2-5,12-13H,6-9H2,1H3;1H
• InChIKey: FYAYQODILAAFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(piperazin-1-yl)benzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-methyl-2-(piperazin-1-yl)benzenesulfonamide hydrochloride
• Synonyms: N-methyl-2-(piperazin-1-yl)benzene-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD16990649
• PubChem SID: 164325412
• PubChem CID: 50988534

CALCULATED PROPERTIES

• Acid pKa: 10.462432
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.582939
• LogD (pH = 7.4): -1.0135293
• Log P: 0.23629269
• Molar Refractivity: 68.2966 cm^3
• Polarizability: 26.759636 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.576

Product Information

• Purity: 95%