1-(1H-imidazole-1-carbonyl)-4-(4-methylbenzenesulfonyl)piperazine

• ChemBase ID: 254448
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: S(=O)(=O)(N1CCN(C(=O)n2cncc2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)n1cncc1
• InChI: InChI=1S/C15H18N4O3S/c1-13-2-4-14(5-3-13)23(21,22)19-10-8-17(9-11-19)15(20)18-7-6-16-12-18/h2-7,12H,8-11H2,1H3
• InChIKey: CGMLTJMWUKAXEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazole-1-carbonyl)-4-(4-methylbenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(imidazole-1-carbonyl)-4-(4-methylbenzenesulfonyl)piperazine
• Synonyms: 1-(1H-imidazol-1-ylcarbonyl)-4-[(4-methylphenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD06680086
• PubChem SID: 164310358
• PubChem CID: 4784720

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.48481566
• LogD (pH = 7.4): 0.48538446
• Log P: 0.4853917
• Molar Refractivity: 85.8657 cm^3
• Polarizability: 33.49305 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.678

Product Information

• Purity: 95%