N-{[4-(4-fluorophenyl)-5-{[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide
Chemical Structure Depiction of
N-{[4-(4-fluorophenyl)-5-{[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide
N-{[4-(4-fluorophenyl)-5-{[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide
Compound characteristics
| Compound ID: | A0062126 |
| Compound Name: | N-{[4-(4-fluorophenyl)-5-{[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide |
| Molecular Weight: | 624.71 |
| Molecular Formula: | C29 H29 F N6 O5 S2 |
| Smiles: | COc1ccc(cc1)NC(CSc1nnc(CNC(c2ccc(cc2)S(N2CCCC2)(=O)=O)=O)n1c1ccc(cc1)F)=O |
| Stereo: | ACHIRAL |
| logP: | 3.3721 |
| logD: | 3.372 |
| logSw: | -3.8603 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 113.144 |
| InChI Key: | IJSCCKNAPNJVAO-UHFFFAOYSA-N |