1-(pentamethylbenzenesulfonyl)piperidine-4-carbohydrazide

• ChemBase ID: 27409
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: S(=O)(=O)(c1c(c(c(c(c1C)C)C)C)C)N1CCC(C(=O)NN)CC1
• Canonical SMILES: NNC(=O)C1CCN(CC1)S(=O)(=O)c1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C17H27N3O3S/c1-10-11(2)13(4)16(14(5)12(10)3)24(22,23)20-8-6-15(7-9-20)17(21)19-18/h15H,6-9,18H2,1-5H3,(H,19,21)
• InChIKey: MZOOTVOWWWJWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pentamethylbenzenesulfonyl)piperidine-4-carbohydrazide
• IUPAC Traditional name: 1-(pentamethylbenzenesulfonyl)piperidine-4-carbohydrazide
• Synonyms: 1-(2,3,4,5,6-Pentamethylphenylsulfonyl)piperidine-4-carbohydrazide

Database IDs

• MDL Number: MFCD03946028
• PubChem SID: 160990716
• PubChem CID: 3314532

CALCULATED PROPERTIES

• Acid pKa: 12.161898
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5609133
• LogD (pH = 7.4): 2.5633893
• Log P: 2.563428
• Molar Refractivity: 97.9035 cm^3
• Polarizability: 37.400085 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false