N-benzylpiperazine-1-sulfonamide hydrochloride

• ChemBase ID: 120903
• Molecular Formular: C11H18ClN3O2S
• Molecular Mass: 291.79752
• Monoisotopic Mass: 291.08082551
• SMILES: S(=O)(=O)(N1CCNCC1)NCc1ccccc1.Cl
• Canonical SMILES: O=S(=O)(N1CCNCC1)NCc1ccccc1.Cl
• InChI: InChI=1S/C11H17N3O2S.ClH/c15-17(16,14-8-6-12-7-9-14)13-10-11-4-2-1-3-5-11;/h1-5,12-13H,6-10H2;1H
• InChIKey: FRDRHWHWUFVEHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzylpiperazine-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-benzylpiperazine-1-sulfonamide hydrochloride
• Synonyms: N-benzylpiperazine-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD09971649
• PubChem SID: 162215256
• PubChem CID: 42954043

CALCULATED PROPERTIES

• Acid pKa: 11.024154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.790542
• LogD (pH = 7.4): -0.32933637
• Log P: -0.13173096
• Molar Refractivity: 66.8997 cm^3
• Polarizability: 27.172592 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.179

Product Information

• Purity: 95%
• Salt Data: HCl