4-(2-cyano-3-{[3-(isopropylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl 1-benzenesulfonate
Chemical Structure Depiction of
4-(2-cyano-3-{[3-(isopropylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl 1-benzenesulfonate
4-(2-cyano-3-{[3-(isopropylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl 1-benzenesulfonate
Compound characteristics
| Compound ID: | C355-1120 |
| Compound Name: | 4-(2-cyano-3-{[3-(isopropylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl 1-benzenesulfonate |
| Molecular Weight: | 518.59 |
| Molecular Formula: | C21 H18 N4 O6 S3 |
| Smiles: | CC(C)S(c1nc(NC(C(=C/c2ccc(cc2)OS(c2ccccc2)(=O)=O)\C#N)=O)sn1)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.69 |
| logD: | 1.33 |
| logSw: | -4.75 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 280.7 |
| InChI Key: | CJNJUZSTNLTZKM-UHFFFAOYSA-N |