Information card for entry 1552487

Structure parameters

• Chemical name: 2,6-difluoro-4-({2-fluoro-6-({methyl(isopropyl)amino}methyl)benzyl}amino)- N-(1,3-thiazol-4-yl)benzenesulfonamide
• Formula: C21 H23 F3 N4 O2 S2
• Calculated formula: C21 H23 F3 N4 O2 S2
• Title of publication: Identification of CNS-Penetrant Aryl Sulfonamides as Isoform-Selective Na_V1.6 Inhibitors with Efficacy in Mouse Models of Epilepsy.
• Authors of publication: Focken, Thilo; Burford, Kristen; Grimwood, Michael E.; Zenova, Alla; Andrez, Jean-Christophe; Gong, Wei; Wilson, Michael; Taron, Matt; Decker, Shannon; Lofstrand, Verner; Chowdhury, Sultan; Shuart, Noah; Lin, Sophia; Goodchild, Samuel J.; Young, Clint; Soriano, Maegan; Tari, Parisa K.; Waldbrook, Matthew; Nelkenbrecher, Karen; Kwan, Rainbow; Lindgren, Andrea; de Boer, Gina; Lee, Stephanie; Sojo, Luis; DeVita, Robert J.; Cohen, Charles J.; Wesolowski, Steven S.; Johnson, Jr, J P; Dehnhardt, Christoph M.; Empfield, James R.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2019
• a: 17.147 ± 0.0003 Å
• b: 12.1241 ± 0.0002 Å
• c: 21.6325 ± 0.0004 Å
• α: 90°
• β: 97.3465 ± 0.0007°
• γ: 90°
• Cell volume: 4460.3 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No