rel-(9aR,11R,12aS)-1-(2,1,3-benzothiadiazole-4-sulfonyl)-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,11R,12aS)-1-(2,1,3-benzothiadiazole-4-sulfonyl)-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
rel-(9aR,11R,12aS)-1-(2,1,3-benzothiadiazole-4-sulfonyl)-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | S731-1518 |
| Compound Name: | rel-(9aR,11R,12aS)-1-(2,1,3-benzothiadiazole-4-sulfonyl)-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one |
| Molecular Weight: | 597.76 |
| Molecular Formula: | C28 H35 N7 O4 S2 |
| Smiles: | C1CCCN([C@H]2C[C@@H](C[C@H]2C(NCC1)=O)C(N1CCN(CC1)c1ccccn1)=O)S(c1cccc2c1nsn2)(=O)=O |
| Stereo: | RELATIVE |
| logP: | 3.0512 |
| logD: | 3.0423 |
| logSw: | -3.2876 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 107.086 |
| InChI Key: | VRYLCDBGBVGDSA-XJUOHMSHSA-N |