N-(6-acetyl-2H-1,3-benzodioxol-5-yl)-10-[(3-chlorophenyl)methyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
Chemical Structure Depiction of
N-(6-acetyl-2H-1,3-benzodioxol-5-yl)-10-[(3-chlorophenyl)methyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
N-(6-acetyl-2H-1,3-benzodioxol-5-yl)-10-[(3-chlorophenyl)methyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
Compound characteristics
| Compound ID: | C700-0600 |
| Compound Name: | N-(6-acetyl-2H-1,3-benzodioxol-5-yl)-10-[(3-chlorophenyl)methyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide |
| Molecular Weight: | 589.02 |
| Molecular Formula: | C30 H21 Cl N2 O7 S |
| Smiles: | CC(c1cc2c(cc1NC(c1ccc3c(c1)N(Cc1cccc(c1)[Cl])C(c1ccccc1S3(=O)=O)=O)=O)OCO2)=O |
| Stereo: | ACHIRAL |
| logP: | 4.8482 |
| logD: | 4.2377 |
| logSw: | -4.7677 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 97.716 |
| InChI Key: | JPLDNVSIHZKXPC-UHFFFAOYSA-N |