QHW
Summary
| Name: | 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(2,3,5,6-tetramethylphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid |
| Formula: | C25 H27 N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 497.563 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(2,3,5,6-tetramethylphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H27N3O6S/c1-14-10-15(2)17(4)24(16(14)3)35(33,34)27(13-22(29)30)19-6-5-7-20(11-19)28-23(18-8-9-18)21(12-26-28)25(31)32/h5-7,10-12,18H,8-9,13H2,1-4H3,(H,29,30)(H,31,32) |
| InChIKey | InChI | 1.03 | SAPJYRTVXRKYMQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(C)c(C)c(c1C)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4 |
| SMILES | CACTVS | 3.385 | Cc1cc(C)c(C)c(c1C)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(c(c1C)S(=O)(=O)N(CC(=O)O)c2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(c(c1C)S(=O)(=O)N(CC(=O)O)c2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4)C)C |
