2-{[4-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-2-nitrophenyl]sulfanyl}-N,N-diethylacetamide
Chemical Structure Depiction of
2-{[4-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-2-nitrophenyl]sulfanyl}-N,N-diethylacetamide
2-{[4-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-2-nitrophenyl]sulfanyl}-N,N-diethylacetamide
Compound characteristics
| Compound ID: | K781-1585 |
| Compound Name: | 2-{[4-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-2-nitrophenyl]sulfanyl}-N,N-diethylacetamide |
| Molecular Weight: | 427.52 |
| Molecular Formula: | C22 H25 N3 O4 S |
| Smiles: | CCN(CC)C(CSc1ccc(cc1[N+]([O-])=O)C(N1CCc2ccccc2C1)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.4497 |
| logD: | 3.4497 |
| logSw: | -3.9229 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 65.034 |
| InChI Key: | JAUBNYJRKRBABW-UHFFFAOYSA-N |