3-(piperidine-1-sulfonyl)benzohydrazide

• ChemBase ID: 230449
• Molecular Formular: C12H17N3O3S
• Molecular Mass: 283.34668
• Monoisotopic Mass: 283.09906242
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc(C(=O)NN)ccc1
• Canonical SMILES: NNC(=O)c1cccc(c1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C12H17N3O3S/c13-14-12(16)10-5-4-6-11(9-10)19(17,18)15-7-2-1-3-8-15/h4-6,9H,1-3,7-8,13H2,(H,14,16)
• InChIKey: XMPZDEDUKZSOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidine-1-sulfonyl)benzohydrazide
• IUPAC Traditional name: 3-(piperidine-1-sulfonyl)benzohydrazide
• Synonyms: 3-(Piperidine-1-sulfonyl)-benzoic acid hydrazide

Database IDs

• MDL Number: MFCD02704616
• PubChem SID: 164286359
• PubChem CID: 2318077

CALCULATED PROPERTIES

• Acid pKa: 13.441789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.43037632
• LogD (pH = 7.4): 0.43114924
• Log P: 0.43115944
• Molar Refractivity: 73.7138 cm^3
• Polarizability: 28.389198 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 0.913

Product Information

• Purity: 95%