QHZ
Summary
| Name: | 1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid |
| Formula: | C28 H25 N3 O7 S |
| Formal charge: | 0 |
| Formula weight: | 547.579 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H25N3O7S/c1-38-21-11-6-12-22(14-21)39(36,37)30(17-26(32)33)19-9-5-10-20(13-19)31-27(25(16-29-31)28(34)35)24-15-23(24)18-7-3-2-4-8-18/h2-14,16,23-24H,15,17H2,1H3,(H,32,33)(H,34,35)/t23-,24+/m1/s1 |
| InChIKey | InChI | 1.03 | BLJRYRIUUYNZFT-RPWUZVMVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(c1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3[C@H]4C[C@@H]4c5ccccc5 |
| SMILES | CACTVS | 3.385 | COc1cccc(c1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3[CH]4C[CH]4c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cccc(c1)S(=O)(=O)N(CC(=O)O)c2cccc(c2)n3c(c(cn3)C(=O)O)[C@H]4C[C@@H]4c5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cccc(c1)S(=O)(=O)N(CC(=O)O)c2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4c5ccccc5 |
