QH2
Summary
| Name: | 1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid |
| Formula: | C27 H23 N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 517.553 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)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/C27H23N3O6S/c31-25(32)17-29(37(35,36)21-12-5-2-6-13-21)19-10-7-11-20(14-19)30-26(24(16-28-30)27(33)34)23-15-22(23)18-8-3-1-4-9-18/h1-14,16,22-23H,15,17H2,(H,31,32)(H,33,34)/t22-,23+/m1/s1 |
| InChIKey | InChI | 1.03 | IWAWWUSRLVMCRW-PKTZIBPZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CN(c1cccc(c1)n2ncc(C(O)=O)c2[C@H]3C[C@@H]3c4ccccc4)[S](=O)(=O)c5ccccc5 |
| SMILES | CACTVS | 3.385 | OC(=O)CN(c1cccc(c1)n2ncc(C(O)=O)c2[CH]3C[CH]3c4ccccc4)[S](=O)(=O)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)[C@H]2C[C@@H]2c3c(cnn3c4cccc(c4)N(CC(=O)O)S(=O)(=O)c5ccccc5)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C2CC2c3c(cnn3c4cccc(c4)N(CC(=O)O)S(=O)(=O)c5ccccc5)C(=O)O |
