TKR
Summary
| Name: | [1-[2-oxidanylidene-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-1,2,3-triazolidin-4-yl]methyl hydrogen carbonate |
| Formula: | C14 H21 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 387.411 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [1-[2-oxidanylidene-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-1,2,3-triazolidin-4-yl]methyl hydrogen carbonate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H21N5O6S/c15-26(23,24)12-3-1-10(2-4-12)5-6-16-13(20)8-19-7-11(17-18-19)9-25-14(21)22/h1-4,11,17-18H,5-9H2,(H,16,20)(H,21,22)(H2,15,23,24) |
| InChIKey | InChI | 1.06 | UIIITLOQDCCDMB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(CCNC(=O)CN2CC(COC(O)=O)NN2)cc1 |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(CCNC(=O)CN2CC(COC(O)=O)NN2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCNC(=O)CN2CC(NN2)COC(=O)O)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCNC(=O)CN2CC(NN2)COC(=O)O)S(=O)(=O)N |
