LL7
Summary
| Name: | (2~{S})-~{N}-[3-oxidanylidene-3-[(3,4,5-trimethoxyphenyl)amino]propyl]-1-(phenylmethyl)sulfonyl-piperidine-2-carboxamide |
| Formula: | C25 H33 N3 O7 S |
| Formal charge: | 0 |
| Formula weight: | 519.61 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-[3-oxidanylidene-3-[(3,4,5-trimethoxyphenyl)amino]propyl]-1-(phenylmethyl)sulfonyl-piperidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H33N3O7S/c1-33-21-15-19(16-22(34-2)24(21)35-3)27-23(29)12-13-26-25(30)20-11-7-8-14-28(20)36(31,32)17-18-9-5-4-6-10-18/h4-6,9-10,15-16,20H,7-8,11-14,17H2,1-3H3,(H,26,30)(H,27,29)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | WNVXSKRDYHCOMK-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(NC(=O)CCNC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC |
| SMILES | CACTVS | 3.385 | COc1cc(NC(=O)CCNC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc(cc(c1OC)OC)NC(=O)CCNC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc(cc(c1OC)OC)NC(=O)CCNC(=O)C2CCCCN2S(=O)(=O)Cc3ccccc3 |
