1-(4-methylbenzenesulfonyl)piperidine-3-carbohydrazide

• ChemBase ID: 230577
• Molecular Formular: C13H19N3O3S
• Molecular Mass: 297.37326
• Monoisotopic Mass: 297.11471248
• SMILES: S(=O)(=O)(N1CC(C(=O)NN)CCC1)c1ccc(cc1)C
• Canonical SMILES: NNC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H19N3O3S/c1-10-4-6-12(7-5-10)20(18,19)16-8-2-3-11(9-16)13(17)15-14/h4-7,11H,2-3,8-9,14H2,1H3,(H,15,17)
• InChIKey: PNRINHNJRRGYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)piperidine-3-carbohydrazide
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)piperidine-3-carbohydrazide
• Synonyms: 1-(Toluene-4-sulfonyl)-piperidine-3-carboxylic acid hydrazide

Database IDs

• MDL Number: MFCD01305447
• PubChem SID: 164286487
• PubChem CID: 3864271

CALCULATED PROPERTIES

• Acid pKa: 12.005642
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.66439366
• LogD (pH = 7.4): 0.6656244
• Log P: 0.6656499
• Molar Refractivity: 77.5847 cm^3
• Polarizability: 30.359045 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.138

Product Information

• Purity: 95%