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

• ChemBase ID: 369218
• Molecular Formular: C18H17N3O4S
• Molecular Mass: 371.41028
• Monoisotopic Mass: 371.09397704
• SMILES: S(=O)(=O)(c1ccc(Cn2c(ncc2)c2cc3c(OCCO3)cc2)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)Cn1ccnc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H17N3O4S/c19-26(22,23)15-4-1-13(2-5-15)12-21-8-7-20-18(21)14-3-6-16-17(11-14)25-10-9-24-16/h1-8,11H,9-10,12H2,(H2,19,22,23)
• InChIKey: CVZHPWALVRYQLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.380682
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3641949
• LogD (pH = 7.4): 1.9261528
• Log P: 1.9468585
• Molar Refractivity: 106.739 cm^3
• Polarizability: 38.35473 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -3.23
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 4