2-{2-[(5-{[(4-fluorophenyl)(methanesulfonyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoic acid
Chemical Structure Depiction of
2-{2-[(5-{[(4-fluorophenyl)(methanesulfonyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoic acid
2-{2-[(5-{[(4-fluorophenyl)(methanesulfonyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoic acid
Compound characteristics
| Compound ID: | D580-0523 |
| Compound Name: | 2-{2-[(5-{[(4-fluorophenyl)(methanesulfonyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoic acid |
| Molecular Weight: | 493.53 |
| Molecular Formula: | C20 H20 F N5 O5 S2 |
| Smiles: | Cn1c(CN(c2ccc(cc2)F)S(C)(=O)=O)nnc1SCC(Nc1ccccc1C(O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 1.9674 |
| logD: | -2.4455 |
| logSw: | -2.8927 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 108.476 |
| InChI Key: | XESJFXZXISUSLK-UHFFFAOYSA-N |