4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-methylimidazolidin-2-one

• ChemBase ID: 427208
• Molecular Formular: C15H20N4O4S
• Molecular Mass: 352.4087
• Monoisotopic Mass: 352.12052614
• SMILES: S(=O)(=O)(N1CCN(C(=O)C2NC(=O)N(C2)C)CC1)c1ccccc1
• Canonical SMILES: CN1CC(NC1=O)C(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H20N4O4S/c1-17-11-13(16-15(17)21)14(20)18-7-9-19(10-8-18)24(22,23)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,16,21)
• InChIKey: CNSDAFURNSFDBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-methylimidazolidin-2-one
• IUPAC Traditional name: 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-methylimidazolidin-2-one
• Synonyms: 1-methyl-4-{[4-(phenylsulfonyl)-1-piperazinyl]carbonyl}-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.770111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8504027
• LogD (pH = 7.4): -0.8504043
• Log P: -0.85040265
• Molar Refractivity: 87.3805 cm^3
• Polarizability: 34.380405 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -3.34
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 2