2-[(piperazine-1-sulfonyl)amino]ethan-1-ol

• ChemBase ID: 272477
• Molecular Formular: C6H15N3O3S
• Molecular Mass: 209.2666
• Monoisotopic Mass: 209.08341236
• SMILES: S(=O)(=O)(N1CCNCC1)NCCO
• Canonical SMILES: OCCNS(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C6H15N3O3S/c10-6-3-8-13(11,12)9-4-1-7-2-5-9/h7-8,10H,1-6H2
• InChIKey: ZBZZKHOMYDXDHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(piperazine-1-sulfonyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(piperazine-1-sulfonyl)amino]ethanol
• Synonyms: 2-[(piperazine-1-sulfonyl)amino]ethan-1-ol

Database IDs

• MDL Number: MFCD14605408
• PubChem SID: 164328387
• PubChem CID: 22386563

CALCULATED PROPERTIES

• Acid pKa: 10.474802
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.205096
• LogD (pH = 7.4): -2.7441795
• Log P: -2.5463061
• Molar Refractivity: 48.5794 cm^3
• Polarizability: 20.138304 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.835

Product Information

• Purity: 95%