(E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
Formula:C26H18N3O4FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile |
| MolecularFormula | C26H18N3O4FS |
| Smiles | N#C/C(/S(c(cc1)ccc1F)(=O)=O)=C\c1cn(-c2ccccc2)nc1-c(cc1)cc2c1OCCO2 |
| InChI | InChI=1S/C26H18FN3O4S/c27-20-7-9-22(10-8-20)35(31,32)23(16-28)14-19-17-30(21-4-2-1-3-5-21)29-26(19)18-6-11-24-25(15-18)34-13-12-33-24/h1-11,14-15,17H,12-13H2 |
| InChIK | MHVCOTHOPQIDNH-UHFFFAOYSA-N |
| TotalMolweight | 487.51 |
| Molweight | 487.51 |
| MonoisotopicMass | 487.100205 |
| CLogP | 3.4081 |
| CLogS | -6.252 |
| H Acceptors | 7 |
| TotalSurfaceArea | 355.87 |
| Relative PSA | 0.22475 |
| PolarSurfaceArea | 102.59 |
| Druglikeness | -10.066 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 5 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile | 2 - (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
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