4-[rel-(9aR,13aS)-9-oxododecahydro-5,1,8-benzoxadiazacycloundecine-1(2H)-sulfonyl]benzonitrile
Chemical Structure Depiction of
4-[rel-(9aR,13aS)-9-oxododecahydro-5,1,8-benzoxadiazacycloundecine-1(2H)-sulfonyl]benzonitrile
4-[rel-(9aR,13aS)-9-oxododecahydro-5,1,8-benzoxadiazacycloundecine-1(2H)-sulfonyl]benzonitrile
Compound characteristics
| Compound ID: | S797-0262 |
| Compound Name: | 4-[rel-(9aR,13aS)-9-oxododecahydro-5,1,8-benzoxadiazacycloundecine-1(2H)-sulfonyl]benzonitrile |
| Molecular Weight: | 391.49 |
| Molecular Formula: | C19 H25 N3 O4 S |
| Smiles: | C1CC[C@H]2C(NCCOCCCN([C@H]2C1)S(c1ccc(C#N)cc1)(=O)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.4541 |
| logD: | 1.4541 |
| logSw: | -2.4792 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 82.312 |
| InChI Key: | KCVNSPIHFHZMSW-MSOLQXFVSA-N |