2-(piperazin-1-yl)ethane-1-sulfonamide

• ChemBase ID: 283935
• Molecular Formular: C6H15N3O2S
• Molecular Mass: 193.2672
• Monoisotopic Mass: 193.08849774
• SMILES: S(=O)(=O)(CCN1CCNCC1)N
• Canonical SMILES: NS(=O)(=O)CCN1CCNCC1
• InChI: InChI=1S/C6H15N3O2S/c7-12(10,11)6-5-9-3-1-8-2-4-9/h8H,1-6H2,(H2,7,10,11)
• InChIKey: FCTYJVALVSCHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)ethane-1-sulfonamide
• IUPAC Traditional name: 2-(piperazin-1-yl)ethanesulfonamide
• Synonyms: 2-(piperazin-1-yl)ethane-1-sulfonamide

Database IDs

• MDL Number: MFCD14688720
• PubChem SID: 180669466
• PubChem CID: 54595802

CALCULATED PROPERTIES

• Acid pKa: 11.196235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.0210667
• LogD (pH = 7.4): -3.7075021
• Log P: -1.9901547
• Molar Refractivity: 46.9652 cm^3
• Polarizability: 19.464231 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): -1.375

Product Information

• Purity: 95%