1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]piperazine

• ChemBase ID: 239922
• Molecular Formular: C9H16N4O2S
• Molecular Mass: 244.31394
• Monoisotopic Mass: 244.09939677
• SMILES: c1(S(=O)(=O)N2CCNCC2)nc(n(c1)C)C
• Canonical SMILES: Cn1cc(nc1C)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C9H16N4O2S/c1-8-11-9(7-12(8)2)16(14,15)13-5-3-10-4-6-13/h7,10H,3-6H2,1-2H3
• InChIKey: ZRHCFFKAPVSHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]piperazine
• IUPAC Traditional name: 1-(1,2-dimethylimidazol-4-ylsulfonyl)piperazine
• Synonyms: 1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD07364373
• PubChem SID: 164295832
• PubChem CID: 16637166

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.351293
• LogD (pH = 7.4): -0.8851733
• Log P: -0.68657136
• Molar Refractivity: 61.3704 cm^3
• Polarizability: 24.186413 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.415

Product Information

• Purity: 95%