1-{4-[11-(benzenesulfonyl)-3-(pyridin-3-yl)-6,7,8,9,10,11,12,13-octahydro-5H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecine-7-carbonyl]piperazin-1-yl}ethan-1-one
Chemical Structure Depiction of
1-{4-[11-(benzenesulfonyl)-3-(pyridin-3-yl)-6,7,8,9,10,11,12,13-octahydro-5H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecine-7-carbonyl]piperazin-1-yl}ethan-1-one
1-{4-[11-(benzenesulfonyl)-3-(pyridin-3-yl)-6,7,8,9,10,11,12,13-octahydro-5H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecine-7-carbonyl]piperazin-1-yl}ethan-1-one
Compound characteristics
| Compound ID: | S781-0033 |
| Compound Name: | 1-{4-[11-(benzenesulfonyl)-3-(pyridin-3-yl)-6,7,8,9,10,11,12,13-octahydro-5H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecine-7-carbonyl]piperazin-1-yl}ethan-1-one |
| Molecular Weight: | 565.69 |
| Molecular Formula: | C28 H35 N7 O4 S |
| Smiles: | CC(N1CCN(CC1)C(C1CCCN(CCc2nnc(c3cccnc3)n2CC1)S(c1ccccc1)(=O)=O)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 0.8506 |
| logD: | 0.7641 |
| logSw: | -1.5211 |
| Hydrogen bond acceptors count: | 12 |
| Polar surface area: | 100.143 |
| InChI Key: | FXTLSUPMGCCYKU-QHCPKHFHSA-N |