4-(azetidin-3-yl)piperazine-1-sulfonamide

• ChemBase ID: 285009
• Molecular Formular: C7H16N4O2S
• Molecular Mass: 220.29254
• Monoisotopic Mass: 220.09939677
• SMILES: NS(=O)(=O)N1CCN(CC1)C1CNC1
• Canonical SMILES: NS(=O)(=O)N1CCN(CC1)C1CNC1
• InChI: InChI=1S/C7H16N4O2S/c8-14(12,13)11-3-1-10(2-4-11)7-5-9-6-7/h7,9H,1-6H2,(H2,8,12,13)
• InChIKey: PBXGEUXBRVFCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azetidin-3-yl)piperazine-1-sulfonamide
• IUPAC Traditional name: 4-(azetidin-3-yl)piperazine-1-sulfonamide
• Synonyms: 4-azetidin-3-ylpiperazine-1-sulfonamide

Database IDs

• MDL Number: MFCD14584454
• PubChem SID: 180670540
• PubChem CID: 21197673

CALCULATED PROPERTIES

• Acid pKa: 11.492596
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.3440394
• LogD (pH = 7.4): -4.2384033
• Log P: -2.1729934
• Molar Refractivity: 53.1107 cm^3
• Polarizability: 22.109848 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.745

Product Information

• Purity: 95%