1-(4-chlorobenzenesulfonyl)piperidine-4-carbohydrazide

• ChemBase ID: 27403
• Molecular Formular: C12H16ClN3O3S
• Molecular Mass: 317.79174
• Monoisotopic Mass: 317.06009007
• SMILES: S(=O)(=O)(N1CCC(C(=O)NN)CC1)c1ccc(cc1)Cl
• Canonical SMILES: NNC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H16ClN3O3S/c13-10-1-3-11(4-2-10)20(18,19)16-7-5-9(6-8-16)12(17)15-14/h1-4,9H,5-8,14H2,(H,15,17)
• InChIKey: OFPWIKXAQKSKPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzenesulfonyl)piperidine-4-carbohydrazide
• IUPAC Traditional name: 1-(4-chlorobenzenesulfonyl)piperidine-4-carbohydrazide
• Synonyms: 1-[(4-Chlorophenyl)sulfonyl]-4-piperidinecarbohydrazide

Database IDs

• CAS Number: 332400-85-8
• MDL Number: MFCD00754333
• PubChem SID: 160990710
• PubChem CID: 580731

CALCULATED PROPERTIES

• Acid pKa: 11.778352
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5978506
• LogD (pH = 7.4): 0.6003173
• Log P: 0.60036576
• Molar Refractivity: 77.5023 cm^3
• Polarizability: 30.532372 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%