1-(2-chloro-4-methanesulfonylphenyl)piperidine-3-carbohydrazide

• ChemBase ID: 22160
• Molecular Formular: C13H18ClN3O3S
• Molecular Mass: 331.81832
• Monoisotopic Mass: 331.07574013
• SMILES: c1(cc(c(cc1)N1CC(CCC1)C(=O)NN)Cl)S(=O)(=O)C
• Canonical SMILES: NNC(=O)C1CCCN(C1)c1ccc(cc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C13H18ClN3O3S/c1-21(19,20)10-4-5-12(11(14)7-10)17-6-2-3-9(8-17)13(18)16-15/h4-5,7,9H,2-3,6,8,15H2,1H3,(H,16,18)
• InChIKey: WEQNWRGUHIBNSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-methanesulfonylphenyl)piperidine-3-carbohydrazide
• IUPAC Traditional name: 1-(2-chloro-4-methanesulfonylphenyl)piperidine-3-carbohydrazide
• Synonyms: 1-[2-Chloro-4-(methylsulphonyl)phenyl]piperidine-3-carbohydrazide; 1-[(2-Chloro-4-methylsulfonyl)phenyl]piperidine-3-carbohydrazide

Database IDs

• MDL Number: MFCD09038314
• PubChem SID: 160985467
• PubChem CID: 44118812

CALCULATED PROPERTIES

• Acid pKa: 11.454813
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.64873797
• LogD (pH = 7.4): 0.65117604
• Log P: 0.6512427
• Molar Refractivity: 83.8292 cm^3
• Polarizability: 32.363533 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-189°C

Safety Information

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