2-chloro-4-(2-cyano-3-{[5-(isobutylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)phenyl methanesulfonate
Chemical Structure Depiction of
2-chloro-4-(2-cyano-3-{[5-(isobutylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)phenyl methanesulfonate
2-chloro-4-(2-cyano-3-{[5-(isobutylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)phenyl methanesulfonate
Compound characteristics
| Compound ID: | C356-1345 |
| Compound Name: | 2-chloro-4-(2-cyano-3-{[5-(isobutylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)phenyl methanesulfonate |
| Molecular Weight: | 504.99 |
| Molecular Formula: | C17 H17 Cl N4 O6 S3 |
| Smiles: | CC(C)CS(c1nnc(NC(C(=C/c2ccc(c(c2)[Cl])OS(C)(=O)=O)\C#N)=O)s1)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.39 |
| logD: | 1.04 |
| logSw: | -4.11 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 281.04 |
| InChI Key: | DNCKWFDUVWTTIT-UHFFFAOYSA-N |