3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]benzene-1-sulfonamide

• ChemBase ID: 407774
• Molecular Formular: C17H15N3O4S
• Molecular Mass: 357.3837
• Monoisotopic Mass: 357.07832698
• SMILES: S(=O)(=O)(c1cc(n2c(ncc2)c2cc3c(OCCO3)cc2)ccc1)N
• Canonical SMILES: NS(=O)(=O)c1cccc(c1)n1ccnc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H15N3O4S/c18-25(21,22)14-3-1-2-13(11-14)20-7-6-19-17(20)12-4-5-15-16(10-12)24-9-8-23-15/h1-7,10-11H,8-9H2,(H2,18,21,22)
• InChIKey: OKHGHZBTTXSAJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]benzenesulfonamide
• Synonyms: 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.229983
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4500054
• LogD (pH = 7.4): 1.8689654
• Log P: 1.8803438
• Molar Refractivity: 112.2233 cm^3
• Polarizability: 37.264378 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -4.11
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 3