1-(4-methanesulfonylphenyl)piperidine-4-carbohydrazide

• ChemBase ID: 22097
• Molecular Formular: C13H19N3O3S
• Molecular Mass: 297.37326
• Monoisotopic Mass: 297.11471248
• SMILES: c1c(ccc(c1)S(=O)(=O)C)N1CCC(CC1)C(=O)NN
• Canonical SMILES: NNC(=O)C1CCN(CC1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C13H19N3O3S/c1-20(18,19)12-4-2-11(3-5-12)16-8-6-10(7-9-16)13(17)15-14/h2-5,10H,6-9,14H2,1H3,(H,15,17)
• InChIKey: NYRAPOACBIPUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonylphenyl)piperidine-4-carbohydrazide
• IUPAC Traditional name: 1-(4-methanesulfonylphenyl)piperidine-4-carbohydrazide
• Synonyms: 1-[4-(Methylsulfonyl)phenyl]piperidine-4-carbohydrazide; 1-[4-(Methylsulphonyl)phenyl]piperidine-4-carbohydrazide

Database IDs

• MDL Number: MFCD08704870
• PubChem SID: 160985404
• PubChem CID: 26597426

CALCULATED PROPERTIES

• Acid pKa: 12.277236
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.11222939
• LogD (pH = 7.4): -0.10875918
• Log P: -0.10870945
• Molar Refractivity: 79.1784 cm^3
• Polarizability: 30.436625 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-188°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false