3-[(methanesulfonyl)amino]-4-{4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl}benzoic acid--trifluoroacetic acid (1/1)
Chemical Structure Depiction of
3-[(methanesulfonyl)amino]-4-{4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl}benzoic acid--trifluoroacetic acid (1/1)
3-[(methanesulfonyl)amino]-4-{4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl}benzoic acid--trifluoroacetic acid (1/1)
Compound characteristics
| Compound ID: | F292-0697 |
| Compound Name: | 3-[(methanesulfonyl)amino]-4-{4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl}benzoic acid--trifluoroacetic acid (1/1) |
| Molecular Weight: | 560.55 |
| Molecular Formula: | C21 H26 N4 O5 S |
| Salt: | CF3COOH |
| Smiles: | Cc1cccc(c1)NC(CN1CCN(CC1)c1ccc(cc1NS(C)(=O)=O)C(O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.0094 |
| logD: | 0.8997 |
| logSw: | -3.1812 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 99.657 |
| InChI Key: | CDYVABOXTNSFHC-UHFFFAOYSA-N |