N-(3-{[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]sulfanyl}phenyl)-2H-1,3-benzodioxole-5-carboxamide
Chemical Structure Depiction of
N-(3-{[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]sulfanyl}phenyl)-2H-1,3-benzodioxole-5-carboxamide
N-(3-{[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]sulfanyl}phenyl)-2H-1,3-benzodioxole-5-carboxamide
Compound characteristics
| Compound ID: | V031-0129 |
| Compound Name: | N-(3-{[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]sulfanyl}phenyl)-2H-1,3-benzodioxole-5-carboxamide |
| Molecular Weight: | 529.61 |
| Molecular Formula: | C29 H27 N3 O5 S |
| Salt: | not_available |
| Smiles: | CC(C)CN1C(C(=C(C1=O)Sc1cccc(c1)NC(c1ccc2c(c1)OCO2)=O)Nc1ccc(C)cc1)=O |
| Stereo: | ACHIRAL |
| logP: | 5.5924 |
| logD: | 5.591 |
| logSw: | -5.366 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 79.081 |
| InChI Key: | AJPITGMMEIPYAS-UHFFFAOYSA-N |