1-(3,4-dimethylbenzenesulfonyl)piperidine-4-carbohydrazide

• ChemBase ID: 27412
• Molecular Formular: C14H21N3O3S
• Molecular Mass: 311.39984
• Monoisotopic Mass: 311.13036255
• SMILES: S(=O)(=O)(N1CCC(C(=O)NN)CC1)c1cc(c(cc1)C)C
• Canonical SMILES: NNC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C14H21N3O3S/c1-10-3-4-13(9-11(10)2)21(19,20)17-7-5-12(6-8-17)14(18)16-15/h3-4,9,12H,5-8,15H2,1-2H3,(H,16,18)
• InChIKey: WQOYKHIEROWZIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylbenzenesulfonyl)piperidine-4-carbohydrazide
• IUPAC Traditional name: 1-(3,4-dimethylbenzenesulfonyl)piperidine-4-carbohydrazide
• Synonyms: 1-[(3,4-Dimethylphenyl)sulfonyl]piperidine-4-carbohydrazide

Database IDs

• MDL Number: MFCD08097757
• PubChem SID: 160990719
• PubChem CID: 17087488

CALCULATED PROPERTIES

• Acid pKa: 11.990655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0206491
• LogD (pH = 7.4): 1.0231218
• Log P: 1.0231638
• Molar Refractivity: 82.7799 cm^3
• Polarizability: 32.117813 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