4-benzylpiperazine-1-sulfonamide

• ChemBase ID: 255045
• Molecular Formular: C11H17N3O2S
• Molecular Mass: 255.33658
• Monoisotopic Mass: 255.1041478
• SMILES: S(=O)(=O)(N1CCN(CC1)Cc1ccccc1)N
• Canonical SMILES: NS(=O)(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C11H17N3O2S/c12-17(15,16)14-8-6-13(7-9-14)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,12,15,16)
• InChIKey: WZOUGKAXQBUEPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzylpiperazine-1-sulfonamide
• IUPAC Traditional name: 4-benzylpiperazine-1-sulfonamide
• Synonyms: 4-benzylpiperazine-1-sulfonamide

Database IDs

• MDL Number: MFCD09971395
• PubChem SID: 164310955
• PubChem CID: 11230586

CALCULATED PROPERTIES

• Acid pKa: 11.4182825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.92334735
• LogD (pH = 7.4): -0.013836887
• Log P: 0.02764091
• Molar Refractivity: 67.2977 cm^3
• Polarizability: 27.172754 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.892

Product Information

• Purity: 95%