3-[4-(1,3-benzodioxol-5-ylmethoxy)-3-chlorophenyl]-2-cyano-N~1~-[5-(ethylsulfonyl)-1,3,4-thiadiazol-2-yl]acrylamide
Chemical Structure Depiction of
3-[4-(1,3-benzodioxol-5-ylmethoxy)-3-chlorophenyl]-2-cyano-N~1~-[5-(ethylsulfonyl)-1,3,4-thiadiazol-2-yl]acrylamide
3-[4-(1,3-benzodioxol-5-ylmethoxy)-3-chlorophenyl]-2-cyano-N~1~-[5-(ethylsulfonyl)-1,3,4-thiadiazol-2-yl]acrylamide
Compound characteristics
| Compound ID: | C356-0836 |
| Compound Name: | 3-[4-(1,3-benzodioxol-5-ylmethoxy)-3-chlorophenyl]-2-cyano-N~1~-[5-(ethylsulfonyl)-1,3,4-thiadiazol-2-yl]acrylamide |
| Molecular Weight: | 532.98 |
| Molecular Formula: | C22 H17 Cl N4 O6 S2 |
| Smiles: | CCS(c1nnc(NC(C(=C/c2ccc(c(c2)[Cl])OCc2ccc3c(c2)OCO3)\C#N)=O)s1)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.5 |
| logD: | 2.15 |
| logSw: | -5.27 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 236.6 |
| InChI Key: | VPPGDYJTMOOYTQ-UHFFFAOYSA-N |