4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(3,4-dichlorobenzene-1-sulfonyl)amino]benzoic acid--trifluoroacetic acid (1/1)
Chemical Structure Depiction of
4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(3,4-dichlorobenzene-1-sulfonyl)amino]benzoic acid--trifluoroacetic acid (1/1)
4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(3,4-dichlorobenzene-1-sulfonyl)amino]benzoic acid--trifluoroacetic acid (1/1)
Compound characteristics
| Compound ID: | F292-0526 |
| Compound Name: | 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(3,4-dichlorobenzene-1-sulfonyl)amino]benzoic acid--trifluoroacetic acid (1/1) |
| Molecular Weight: | 597.4 |
| Molecular Formula: | C20 H20 Cl2 N4 O4 S |
| Salt: | CF3COOH |
| Smiles: | C(CN1CCN(CC1)c1ccc(cc1NS(c1ccc(c(c1)[Cl])[Cl])(=O)=O)C(O)=O)C#N |
| Stereo: | ACHIRAL |
| logP: | 3.5743 |
| logD: | 0.416 |
| logSw: | -3.9226 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 93.032 |
| InChI Key: | ITTAWTAXPRWMNL-UHFFFAOYSA-N |