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

• ChemBase ID: 239826
• Molecular Formular: C12H17BrN4O3S
• Molecular Mass: 377.25738
• Monoisotopic Mass: 376.02047342
• SMILES: S(=O)(=O)(N1CCN(CC(=O)NN)CC1)c1ccc(cc1)Br
• Canonical SMILES: NNC(=O)CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C12H17BrN4O3S/c13-10-1-3-11(4-2-10)21(19,20)17-7-5-16(6-8-17)9-12(18)15-14/h1-4H,5-9,14H2,(H,15,18)
• InChIKey: IHCTVSFJENZHGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02725030
• PubChem SID: 164295736
• PubChem CID: 2368555

CALCULATED PROPERTIES

• Acid pKa: 11.729523
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.03646279
• LogD (pH = 7.4): 0.016329177
• Log P: 0.017065924
• Molar Refractivity: 84.0731 cm^3
• Polarizability: 33.029613 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.364

Product Information

• Purity: 95%