Structure details of probe WM-1119 and control WM-2474
| WM-1119 | WM-2474 | |
|---|---|---|
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| IUPAC name | 3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-(2-pyridyl)benzohydrazide | N'-(benzenesulfonyl)-2-fluoro-5-pyridazin-4-yl-benzohydrazide |
| Molecular weight | 389.1 g/mol | 372.1 g/mol |
| SMILES | c1ccc(c(c1)F)S(NNC(c1cc(cc(c1)F)c1ccccn1)=O)(=O)=O | c1ccc(cc1)S(NNC(c1cc(ccc1F)c1ccnnc1)=O)(=O)=O |
| InChi | InChI=1S/C18H13F2N3O3S/c19-14-10-12(16-6-3-4-8-21-16)9-13(11-14)18(24)22-23-27(25,26)17-7-2-1-5-15(17)20/h1-11,23H,(H,22,24) | InChI=1S/C17H13FN4O3S/c18-16-7-6-12(13-8-9-19-20-11-13)10-15(16)17(23)21-22-26(24,25)14-4-2-1-3-5-14/h1-11,22H,(H,21,23) |
| InChi key | QLXULUNLCRKWRD-UHFFFAOYSA-N | WYMCVPPNOFFNGE-UHFFFAOYSA-N |
| Molecular formular | C18H13F2N3O3S | C17H13FN4O3S |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 6 | 6 |
| Number of hydrogen bond acceptors | 8 | 9 |
| Number of hydrogen bond donors | 2 | 2 |