2-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]acetohydrazide

• ChemBase ID: 239836
• Molecular Formular: C13H20N4O3S
• Molecular Mass: 312.3879
• Monoisotopic Mass: 312.12561152
• SMILES: S(=O)(=O)(N1CCN(CC(=O)NN)CC1)c1ccc(cc1)C
• Canonical SMILES: NNC(=O)CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H20N4O3S/c1-11-2-4-12(5-3-11)21(19,20)17-8-6-16(7-9-17)10-13(18)15-14/h2-5H,6-10,14H2,1H3,(H,15,18)
• InChIKey: SFWJLGDQJCJPQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]acetohydrazide
• IUPAC Traditional name: 2-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]acetohydrazide
• Synonyms: 2-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]acetohydrazide

Database IDs

• MDL Number: MFCD07364317
• PubChem SID: 164295746
• PubChem CID: 16637121

CALCULATED PROPERTIES

• Acid pKa: 11.843087
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2958693
• LogD (pH = 7.4): -0.23905574
• Log P: -0.2382653
• Molar Refractivity: 81.4915 cm^3
• Polarizability: 31.888525 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.935

Product Information

• Purity: 95%