methyl 6-({10-[(3-chlorophenyl)methyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carbonyl}amino)-2H-1,3-benzodioxole-5-carboxylate
Chemical Structure Depiction of
methyl 6-({10-[(3-chlorophenyl)methyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carbonyl}amino)-2H-1,3-benzodioxole-5-carboxylate
methyl 6-({10-[(3-chlorophenyl)methyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carbonyl}amino)-2H-1,3-benzodioxole-5-carboxylate
Compound characteristics
| Compound ID: | C700-0589 |
| Compound Name: | methyl 6-({10-[(3-chlorophenyl)methyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carbonyl}amino)-2H-1,3-benzodioxole-5-carboxylate |
| Molecular Weight: | 605.02 |
| Molecular Formula: | C30 H21 Cl N2 O8 S |
| Smiles: | COC(c1cc2c(cc1NC(c1ccc3c(c1)N(Cc1cccc(c1)[Cl])C(c1ccccc1S3(=O)=O)=O)=O)OCO2)=O |
| Stereo: | ACHIRAL |
| logP: | 5.135 |
| logD: | 3.8778 |
| logSw: | -5.3297 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 105.064 |
| InChI Key: | WKABJLXJWAZYAZ-UHFFFAOYSA-N |