1-(4-ethoxybenzenesulfonyl)piperidine-4-carbohydrazide

• ChemBase ID: 230568
• Molecular Formular: C14H21N3O4S
• Molecular Mass: 327.39924
• Monoisotopic Mass: 327.12527717
• SMILES: S(=O)(=O)(N1CCC(C(=O)NN)CC1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C(=O)NN
• InChI: InChI=1S/C14H21N3O4S/c1-2-21-12-3-5-13(6-4-12)22(19,20)17-9-7-11(8-10-17)14(18)16-15/h3-6,11H,2,7-10,15H2,1H3,(H,16,18)
• InChIKey: BGYGQKHVYYMOSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxybenzenesulfonyl)piperidine-4-carbohydrazide
• IUPAC Traditional name: 1-(4-ethoxybenzenesulfonyl)piperidine-4-carbohydrazide
• Synonyms: 1-(4-Ethoxy-benzenesulfonyl)-piperidine-4-carboxylic acid hydrazide

Database IDs

• MDL Number: MFCD03964192
• PubChem SID: 164286478
• PubChem CID: 3743781

CALCULATED PROPERTIES

• Acid pKa: 11.867654
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.19294277
• LogD (pH = 7.4): 0.1954124
• Log P: 0.19545774
• Molar Refractivity: 83.9093 cm^3
• Polarizability: 32.97593 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.281

Product Information

• Purity: 95%