4-methylpiperazine-1-sulfonamide

• ChemBase ID: 798964
• Molecular Formular: C5H13N3O2S
• Molecular Mass: 179.24062
• Monoisotopic Mass: 179.07284767
• SMILES: C1CN(CCN1S(=O)(=O)N)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C5H13N3O2S/c1-7-2-4-8(5-3-7)11(6,9)10/h2-5H2,1H3,(H2,6,9,10)
• InChIKey: NMAOAFBQWWLHQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 11.418296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9933436
• LogD (pH = 7.4): -1.789589
• Log P: -1.6968322
• Molar Refractivity: 42.6851 cm^3
• Polarizability: 17.637062 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%