1-(2,4,6-trimethylbenzenesulfonyl)piperidine-4-carbohydrazide

• ChemBase ID: 27408
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: S(=O)(=O)(c1c(cc(cc1C)C)C)N1CCC(C(=O)NN)CC1
• Canonical SMILES: NNC(=O)C1CCN(CC1)S(=O)(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C15H23N3O3S/c1-10-8-11(2)14(12(3)9-10)22(20,21)18-6-4-13(5-7-18)15(19)17-16/h8-9,13H,4-7,16H2,1-3H3,(H,17,19)
• InChIKey: YPPIBWYCRDGDBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4,6-trimethylbenzenesulfonyl)piperidine-4-carbohydrazide
• IUPAC Traditional name: 1-(2,4,6-trimethylbenzenesulfonyl)piperidine-4-carbohydrazide
• Synonyms: 1-(Mesitylsulfonyl)piperidine-4-carbohydrazide

Database IDs

• MDL Number: MFCD03946026
• PubChem SID: 160990715
• PubChem CID: 955496

CALCULATED PROPERTIES

• Molar Refractivity: 87.8211 cm^3
• Polarizability: 33.880405 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.284761
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5340706
• LogD (pH = 7.4): 1.5365483
• Log P: 1.5365852

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false