5-[4-(2-cyanoethyl)piperazin-1-yl]-2-{[4-(2-methylpropyl)benzene-1-sulfonyl]amino}benzoic acid--trifluoroacetic acid (1/1)
Chemical Structure Depiction of
5-[4-(2-cyanoethyl)piperazin-1-yl]-2-{[4-(2-methylpropyl)benzene-1-sulfonyl]amino}benzoic acid--trifluoroacetic acid (1/1)
5-[4-(2-cyanoethyl)piperazin-1-yl]-2-{[4-(2-methylpropyl)benzene-1-sulfonyl]amino}benzoic acid--trifluoroacetic acid (1/1)
Compound characteristics
| Compound ID: | F684-0380 |
| Compound Name: | 5-[4-(2-cyanoethyl)piperazin-1-yl]-2-{[4-(2-methylpropyl)benzene-1-sulfonyl]amino}benzoic acid--trifluoroacetic acid (1/1) |
| Molecular Weight: | 584.61 |
| Molecular Formula: | C24 H30 N4 O4 S |
| Salt: | CF3COOH |
| Smiles: | CC(C)Cc1ccc(cc1)S(Nc1ccc(cc1C(O)=O)N1CCN(CCC#N)CC1)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.546 |
| logD: | -0.3388 |
| logSw: | -3.8439 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 93.333 |
| InChI Key: | QDWRHQJQWAESNZ-UHFFFAOYSA-N |