1-(pyridine-3-sulfonyl)piperazine

• ChemBase ID: 115741
• Molecular Formular: C9H13N3O2S
• Molecular Mass: 227.28342
• Monoisotopic Mass: 227.07284767
• SMILES: S(=O)(=O)(N1CCNCC1)c1cnccc1
• Canonical SMILES: O=S(=O)(c1cccnc1)N1CCNCC1
• InChI: InChI=1S/C9H13N3O2S/c13-15(14,9-2-1-3-11-8-9)12-6-4-10-5-7-12/h1-3,8,10H,4-7H2
• InChIKey: IJCSWJUPKXRQBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-3-sulfonyl)piperazine
• IUPAC Traditional name: 1-(pyridine-3-sulfonyl)piperazine
• Synonyms: 1-(Pyridine-3-sulfonyl)-piperazine; 1-(pyridin-3-ylsulfonyl)piperazine

Database IDs

• MDL Number: MFCD09743152
• PubChem SID: 162100449
• PubChem CID: 22309089

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.388631
• LogD (pH = 7.4): -0.9255628
• Log P: -0.72697204
• Molar Refractivity: 56.6078 cm^3
• Polarizability: 22.902786 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Partition Coefficient: -1.324
• Hydrophobicity(logP): -0.078

Product Information

• Purity: 95%; 95+%