WTB
Summary
| Name: | (2~{S})-~{N}-(3-methoxyphenyl)-1-[4-(prop-2-enoylamino)phenyl]sulfonyl-pyrrolidine-2-carboxamide |
| Formula: | C21 H23 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 429.489 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-(3-methoxyphenyl)-1-[4-(prop-2-enoylamino)phenyl]sulfonyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H23N3O5S/c1-3-20(25)22-15-9-11-18(12-10-15)30(27,28)24-13-5-8-19(24)21(26)23-16-6-4-7-17(14-16)29-2/h3-4,6-7,9-12,14,19H,1,5,8,13H2,2H3,(H,22,25)(H,23,26)/t19-/m0/s1 |
| InChIKey | InChI | 1.06 | NFMLSESUYLVCKE-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(NC(=O)[C@@H]2CCCN2[S](=O)(=O)c3ccc(NC(=O)C=C)cc3)c1 |
| SMILES | CACTVS | 3.385 | COc1cccc(NC(=O)[CH]2CCCN2[S](=O)(=O)c3ccc(NC(=O)C=C)cc3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cccc(c1)NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(cc3)NC(=O)C=C |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cccc(c1)NC(=O)C2CCCN2S(=O)(=O)c3ccc(cc3)NC(=O)C=C |
