(E)-2-(benzenesulfonyl)-3-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]prop-2-enenitrile
Formula:C20H13N2O3F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(benzenesulfonyl)-3-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(benzenesulfonyl)-3-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]prop-2-enenitrile |
| MolecularFormula | C20H13N2O3F3S |
| Smiles | N#C/C(/S(c1ccccc1)(=O)=O)=C\c1cccn1-c(cc1)ccc1OC(F)(F)F |
| InChI | InChI=1S/C20H13F3N2O3S/c21-20(22,23)28-17-10-8-15(9-11-17)25-12-4-5-16(25)13-19(14-24)29(26,27)18-6-2-1-3-7-18/h1-13H |
| InChIK | JSVYAZZJTGSYMT-UHFFFAOYSA-N |
| TotalMolweight | 418.394 |
| Molweight | 418.394 |
| MonoisotopicMass | 418.059897 |
| CLogP | 3.7474 |
| CLogS | -7.603 |
| H Acceptors | 5 |
| TotalSurfaceArea | 296.44 |
| Relative PSA | 0.19906 |
| PolarSurfaceArea | 80.47 |
| Druglikeness | -23.491 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 7 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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