3-(azetidine-1-carbonyl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}benzene-1-sulfonamide

• ChemBase ID: 588882
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(NCc1n(cnc1)CC(C)C)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: CC(Cn1cncc1CNS(=O)(=O)c1cccc(c1)C(=O)N1CCC1)C
• InChI: InChI=1S/C18H24N4O3S/c1-14(2)12-22-13-19-10-16(22)11-20-26(24,25)17-6-3-5-15(9-17)18(23)21-7-4-8-21/h3,5-6,9-10,13-14,20H,4,7-8,11-12H2,1-2H3
• InChIKey: JILZPOWJYIBAEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-carbonyl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 3-(azetidine-1-carbonyl)-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}benzenesulfonamide
• Synonyms: 3-(azetidin-1-ylcarbonyl)-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 100.9666 cm^3
• Polarizability: 38.79651 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.863039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.509807
• LogD (pH = 7.4): 0.95008993
• Log P: 0.98336333

供应商提供(Chembridge)

• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 0.22
• LOG S: -3.44