[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
Formula:C20H22N2O5S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate is a drug-like molecule.
| MolName | [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate |
| MolecularFormula | C20H22N2O5S2 |
| Smiles | O=C(COC(/C=C/c1cccs1)=O)Nc1cccc(S(N2CCCCC2)(=O)=O)c1 |
| InChI | InChI=1S/C20H22N2O5S2/c23-19(15-27-20(24)10-9-17-7-5-13-28-17)21-16-6-4-8-18(14-16)29(25,26)22-11-2-1-3-12-22/h4-10,13-14H,1-3,11-12,15H2,(H,21,23) |
| InChIK | OJMFWEKIDSLTHX-UHFFFAOYSA-N |
| TotalMolweight | 434.536 |
| Molweight | 434.536 |
| MonoisotopicMass | 434.097013 |
| CLogP | 2.7676 |
| CLogS | -3.506 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 320.36 |
| Relative PSA | 0.31224 |
| PolarSurfaceArea | 129.4 |
| Druglikeness | -3.1898 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 3 |
| Amides | 2 |
| StereoCon |
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1 - [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate | 2 - [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
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