4-{2-[2-(1-phenylethyl)-1H-imidazol-1-yl]ethyl}benzene-1-sulfonamide

• ChemBase ID: 713267
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: S(=O)(=O)(c1ccc(CCn2c(ncc2)C(c2ccccc2)C)cc1)N
• Canonical SMILES: CC(c1nccn1CCc1ccc(cc1)S(=O)(=O)N)c1ccccc1
• InChI: InChI=1S/C19H21N3O2S/c1-15(17-5-3-2-4-6-17)19-21-12-14-22(19)13-11-16-7-9-18(10-8-16)25(20,23)24/h2-10,12,14-15H,11,13H2,1H3,(H2,20,23,24)
• InChIKey: LJFGGMHSPUWREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(1-phenylethyl)-1H-imidazol-1-yl]ethyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{2-[2-(1-phenylethyl)imidazol-1-yl]ethyl}benzenesulfonamide
• Synonyms: 4-{2-[2-(1-phenylethyl)-1H-imidazol-1-yl]ethyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.392188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.312635
• LogD (pH = 7.4): 3.113354
• Log P: 3.1980078
• Molar Refractivity: 99.1721 cm^3
• Polarizability: 38.725666 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.75
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 6