piperazine-1-sulfonamide

• ChemBase ID: 253422
• Molecular Formular: C4H11N3O2S
• Molecular Mass: 165.21404
• Monoisotopic Mass: 165.05719761
• SMILES: S(=O)(=O)(N1CCNCC1)N
• Canonical SMILES: NS(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C4H11N3O2S/c5-10(8,9)7-3-1-6-2-4-7/h6H,1-4H2,(H2,5,8,9)
• InChIKey: DWXLVZSMXXCSMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperazine-1-sulfonamide
• IUPAC Traditional name: piperazine-1-sulfonamide
• Synonyms: 1-piperazinesulfonamide; piperazine-1-sulfonamide

Database IDs

• CAS Number: 5906-30-9
• MDL Number: MFCD09040496
• PubChem SID: 164309332
• PubChem CID: 11252198

CALCULATED PROPERTIES

• Acid pKa: 11.4184
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.738697
• LogD (pH = 7.4): -2.2774312
• Log P: -2.0798802
• Molar Refractivity: 37.3904 cm^3
• Polarizability: 15.813505 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -0.404

Product Information

• Purity: 95%