4-{2-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]ethyl}benzene-1-sulfonamide

• ChemBase ID: 759102
• Molecular Formular: C16H17N3O3S
• Molecular Mass: 331.38948
• Monoisotopic Mass: 331.09906242
• SMILES: S(=O)(=O)(c1ccc(CCn2c(c3oc(cc3)C)ncc2)cc1)N
• Canonical SMILES: Cc1ccc(o1)c1nccn1CCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H17N3O3S/c1-12-2-7-15(22-12)16-18-9-11-19(16)10-8-13-3-5-14(6-4-13)23(17,20)21/h2-7,9,11H,8,10H2,1H3,(H2,17,20,21)
• InChIKey: PPGWXODPRIZGTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]ethyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{2-[2-(5-methylfuran-2-yl)imidazol-1-yl]ethyl}benzenesulfonamide
• Synonyms: 4-{2-[2-(5-methyl-2-furyl)-1H-imidazol-1-yl]ethyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.391778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8840795
• LogD (pH = 7.4): 1.9803871
• Log P: 1.9821951
• Molar Refractivity: 98.0772 cm^3
• Polarizability: 34.452385 Å^3
• Polar Surface Area: 91.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -2.51
• Polar Surface Area: 91.12 Å^2
• Rotatable Bonds: 5