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

• ChemBase ID: 529847
• Molecular Formular: C14H13N3O4S
• Molecular Mass: 319.33572
• Monoisotopic Mass: 319.06267691
• SMILES: c1(n(c2ccc(S(=O)(=O)N)cc2)ccn1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nccn1c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H13N3O4S/c15-22(19,20)12-4-1-10(2-5-12)17-8-7-16-14(17)13-6-3-11(9-18)21-13/h1-8,18H,9H2,(H2,15,19,20)
• InChIKey: LAGAZTYWXJHXHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.782946
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.53562784
• LogD (pH = 7.4): 0.5793549
• Log P: 0.5801093
• Molar Refractivity: 100.3502 cm^3
• Polarizability: 32.314583 Å^3
• Polar Surface Area: 111.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.14
• LOG S: -1.65
• Polar Surface Area: 111.35 Å^2
• Rotatable Bonds: 4