N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-(4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonyl)butanamide
Chemical Structure Depiction of
N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-(4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonyl)butanamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-(4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonyl)butanamide
Compound characteristics
| Compound ID: | L705-0468 |
| Compound Name: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-(4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonyl)butanamide |
| Molecular Weight: | 462.54 |
| Molecular Formula: | C21 H22 N2 O6 S2 |
| Smiles: | CC(CC(NCc1ccc2c(c1)OCO2)=O)S(c1ccc2c(c1)NC(CCS2)=O)(=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 1.831 |
| logD: | 1.8309 |
| logSw: | -2.5954 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 96.478 |
| InChI Key: | WLJMZEYXWDJFFR-ZDUSSCGKSA-N |