4-[(4-methylpiperazin-1-yl)sulfonyl]benzohydrazide

• ChemBase ID: 241637
• Molecular Formular: C12H18N4O3S
• Molecular Mass: 298.36132
• Monoisotopic Mass: 298.10996146
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1ccc(C(=O)NN)cc1
• Canonical SMILES: NNC(=O)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)C
• InChI: InChI=1S/C12H18N4O3S/c1-15-6-8-16(9-7-15)20(18,19)11-4-2-10(3-5-11)12(17)14-13/h2-5H,6-9,13H2,1H3,(H,14,17)
• InChIKey: JJDSGNGGVNMDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylpiperazin-1-yl)sulfonyl]benzohydrazide
• IUPAC Traditional name: 4-(4-methylpiperazin-1-ylsulfonyl)benzohydrazide
• Synonyms: 4-[(4-methylpiperazin-1-yl)sulfonyl]benzohydrazide

Database IDs

• MDL Number: MFCD06366736
• PubChem SID: 164297547
• PubChem CID: 2577521

CALCULATED PROPERTIES

• Acid pKa: 13.419578
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1796348
• LogD (pH = 7.4): -0.58844286
• Log P: -0.5720871
• Molar Refractivity: 77.6219 cm^3
• Polarizability: 29.919168 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 0.227

Product Information

• Purity: 95%