N-[(2H-1,3-benzodioxol-5-yl)methyl]-N~3~-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonyl)-beta-alaninamide
Chemical Structure Depiction of
N-[(2H-1,3-benzodioxol-5-yl)methyl]-N~3~-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonyl)-beta-alaninamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-N~3~-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonyl)-beta-alaninamide
Compound characteristics
| Compound ID: | E977-0905 |
| Compound Name: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-N~3~-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonyl)-beta-alaninamide |
| Molecular Weight: | 445.49 |
| Molecular Formula: | C21 H23 N3 O6 S |
| Smiles: | C1CC(Nc2ccc(cc2C1)S(NCCC(NCc1ccc2c(c1)OCO2)=O)(=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 1.4238 |
| logD: | 1.4237 |
| logSw: | -2.3891 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 108.577 |
| InChI Key: | XUUFTOLPZALOJW-UHFFFAOYSA-N |