1-[(E)-3-phenylprop-2-enyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine
Formula:C20H21N2O3F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(E)-3-phenylprop-2-enyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine is a drug-like molecule.
| MolName | 1-[(E)-3-phenylprop-2-enyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine |
| MolecularFormula | C20H21N2O3F3S |
| Smiles | O=S(c(cc1)ccc1OC(F)(F)F)(N1CCN(C/C=C/c2ccccc2)CC1)=O |
| InChI | InChI=1S/C20H21F3N2O3S/c21-20(22,23)28-18-8-10-19(11-9-18)29(26,27)25-15-13-24(14-16-25)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2 |
| InChIK | HOACHEFUQLSFJP-UHFFFAOYSA-N |
| TotalMolweight | 426.458 |
| Molweight | 426.458 |
| MonoisotopicMass | 426.122497 |
| CLogP | 4.0901 |
| CLogS | -3.187 |
| H Acceptors | 5 |
| TotalSurfaceArea | 303.46 |
| Relative PSA | 0.15053 |
| PolarSurfaceArea | 58.23 |
| Druglikeness | -6.4221 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 9 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 1-[(E)-3-phenylprop-2-enyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine | 2 - 1-[(E)-3-phenylprop-2-enyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine
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