1-(benzenesulfonyl)piperidine-4-carbohydrazide

• ChemBase ID: 27402
• Molecular Formular: C12H17N3O3S
• Molecular Mass: 283.34668
• Monoisotopic Mass: 283.09906242
• SMILES: S(=O)(=O)(N1CCC(C(=O)NN)CC1)c1ccccc1
• Canonical SMILES: NNC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H17N3O3S/c13-14-12(16)10-6-8-15(9-7-10)19(17,18)11-4-2-1-3-5-11/h1-5,10H,6-9,13H2,(H,14,16)
• InChIKey: TXRAIHPUMFTNEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)piperidine-4-carbohydrazide
• IUPAC Traditional name: 1-(benzenesulfonyl)piperidine-4-carbohydrazide
• Synonyms: 1-(Phenylsulfonyl)-4-piperidinecarbohydrazide

Database IDs

• MDL Number: MFCD01821807
• PubChem SID: 160990709
• PubChem CID: 257227

CALCULATED PROPERTIES

• Acid pKa: 12.019267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0061937342
• LogD (pH = 7.4): -0.003720284
• Log P: -0.0036789447
• Molar Refractivity: 72.6975 cm^3
• Polarizability: 28.601 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%