5-[4-(2-cyanoethyl)piperazin-1-yl]-2-[(2-methylbenzene-1-sulfonyl)amino]benzoic acid--trifluoroacetic acid (1/1)
Chemical Structure Depiction of
5-[4-(2-cyanoethyl)piperazin-1-yl]-2-[(2-methylbenzene-1-sulfonyl)amino]benzoic acid--trifluoroacetic acid (1/1)
5-[4-(2-cyanoethyl)piperazin-1-yl]-2-[(2-methylbenzene-1-sulfonyl)amino]benzoic acid--trifluoroacetic acid (1/1)
Compound characteristics
| Compound ID: | F684-0435 |
| Compound Name: | 5-[4-(2-cyanoethyl)piperazin-1-yl]-2-[(2-methylbenzene-1-sulfonyl)amino]benzoic acid--trifluoroacetic acid (1/1) |
| Molecular Weight: | 542.53 |
| Molecular Formula: | C21 H24 N4 O4 S |
| Salt: | CF3COOH |
| Smiles: | Cc1ccccc1S(Nc1ccc(cc1C(O)=O)N1CCN(CCC#N)CC1)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.0287 |
| logD: | -1.8562 |
| logSw: | -2.7147 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 93.333 |
| InChI Key: | CZZGBBHLMCBJLQ-UHFFFAOYSA-N |