1-(2,3,5,6-tetramethylbenzenesulfonyl)piperidine-4-carbohydrazide

• ChemBase ID: 27410
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: S(=O)(=O)(c1c(c(cc(c1C)C)C)C)N1CCC(C(=O)NN)CC1
• Canonical SMILES: NNC(=O)C1CCN(CC1)S(=O)(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C16H25N3O3S/c1-10-9-11(2)13(4)15(12(10)3)23(21,22)19-7-5-14(6-8-19)16(20)18-17/h9,14H,5-8,17H2,1-4H3,(H,18,20)
• InChIKey: HTEHWCRLGCXUJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,5,6-tetramethylbenzenesulfonyl)piperidine-4-carbohydrazide
• IUPAC Traditional name: 1-(2,3,5,6-tetramethylbenzenesulfonyl)piperidine-4-carbohydrazide
• Synonyms: 1-[(2,3,5,6-Tetramethylphenyl)sulfonyl]piperidine-4-carbohydrazide

Database IDs

• MDL Number: MFCD09971928
• PubChem SID: 160990717
• PubChem CID: 25218972

CALCULATED PROPERTIES

• Acid pKa: 12.141293
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.047492
• LogD (pH = 7.4): 2.0499678
• Log P: 2.0500066
• Molar Refractivity: 92.8623 cm^3
• Polarizability: 35.639557 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