A1JTO
Summary
| Name: | (2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-[4-[[2-oxidanylidene-4-(trifluoromethyl)chromen-7-yl]oxymethyl]-1,2,3-triazol-1-yl]-~{N}-(4-sulfamoylphenyl)oxane-2-carboxamide |
| Formula: | C25 H22 F3 N5 O10 S |
| Formal charge: | 0 |
| Formula weight: | 641.53 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-[4-[[2-oxidanylidene-4-(trifluoromethyl)chromen-7-yl]oxymethyl]-1,2,3-triazol-1-yl]-~{N}-(4-sulfamoylphenyl)oxane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H22F3N5O10S/c26-25(27,28)16-8-18(34)42-17-7-13(3-6-15(16)17)41-10-12-9-33(32-31-12)24-21(37)19(35)20(36)22(43-24)23(38)30-11-1-4-14(5-2-11)44(29,39)40/h1-9,19-22,24,35-37H,10H2,(H,30,38)(H2,29,39,40)/t19-,20+,21+,22+,24-/m1/s1 |
| InChIKey | InChI | 1.06 | NWTKZAOHIXPQJS-XALOWKIYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(NC(=O)[C@H]2O[C@H]([C@@H](O)[C@H](O)[C@@H]2O)n3cc(COc4ccc5c(OC(=O)C=C5C(F)(F)F)c4)nn3)cc1 |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(NC(=O)[CH]2O[CH]([CH](O)[CH](O)[CH]2O)n3cc(COc4ccc5c(OC(=O)C=C5C(F)(F)F)c4)nn3)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1NC(=O)[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)n3cc(nn3)COc4ccc5c(c4)OC(=O)C=C5C(F)(F)F)O)O)O)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1NC(=O)C2C(C(C(C(O2)n3cc(nn3)COc4ccc5c(c4)OC(=O)C=C5C(F)(F)F)O)O)O)S(=O)(=O)N |
