4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonylbenzonitrile
Formula:C20H21N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonylbenzonitrile is a drug-like molecule.
| MolName | 4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonylbenzonitrile |
| MolecularFormula | C20H21N3O2S |
| Smiles | N#Cc(cc1)ccc1S(N1CCN(C/C=C/c2ccccc2)CC1)(=O)=O |
| InChI | InChI=1S/C20H21N3O2S/c21-17-19-8-10-20(11-9-19)26(24,25)23-15-13-22(14-16-23)12-4-7-18-5-2-1-3-6-18/h1-11H,12-16H2 |
| InChIK | DVSLHDOQXGLWQJ-UHFFFAOYSA-N |
| TotalMolweight | 367.472 |
| Molweight | 367.472 |
| MonoisotopicMass | 367.135447 |
| CLogP | 2.8267 |
| CLogS | -2.937 |
| H Acceptors | 5 |
| TotalSurfaceArea | 285.71 |
| Relative PSA | 0.17234 |
| PolarSurfaceArea | 72.79 |
| Druglikeness | -1.9034 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 7 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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