3-{[8-(benzenesulfonyl)-5-oxo-1,4,8-triazacycloundecan-1-yl]methyl}benzonitrile
Chemical Structure Depiction of
3-{[8-(benzenesulfonyl)-5-oxo-1,4,8-triazacycloundecan-1-yl]methyl}benzonitrile
3-{[8-(benzenesulfonyl)-5-oxo-1,4,8-triazacycloundecan-1-yl]methyl}benzonitrile
Compound characteristics
| Compound ID: | S764-1135 |
| Compound Name: | 3-{[8-(benzenesulfonyl)-5-oxo-1,4,8-triazacycloundecan-1-yl]methyl}benzonitrile |
| Molecular Weight: | 426.54 |
| Molecular Formula: | C22 H26 N4 O3 S |
| Smiles: | C1CN(CCNC(CCN(C1)S(c1ccccc1)(=O)=O)=O)Cc1cccc(C#N)c1 |
| Stereo: | ACHIRAL |
| logP: | 1.4579 |
| logD: | 1.4471 |
| logSw: | -2.5145 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 77.901 |
| InChI Key: | IABXIEXXTMHXJZ-UHFFFAOYSA-N |