(2R)-1-(4-chlorophenyl)sulfonyl-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]pyrrolidine-2-carboxamide
Formula:C20H19N4O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2R)-1-(4-chlorophenyl)sulfonyl-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]pyrrolidine-2-carboxamide is a drug-like molecule.
| MolName | (2R)-1-(4-chlorophenyl)sulfonyl-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]pyrrolidine-2-carboxamide |
| MolecularFormula | C20H19N4O4ClS |
| Smiles | N#CCOc1ccc(/C=N\NC([C@@H](CCC2)N2S(c(cc2)ccc2Cl)(=O)=O)=O)cc1 |
| InChI | InChI=1S/C20H19ClN4O4S/c21-16-5-9-18(10-6-16)30(27,28)25-12-1-2-19(25)20(26)24-23-14-15-3-7-17(8-4-15)29-13-11-22/h3-10,14,19H,1-2,12-13H2,(H,24,26)/t19-/m1/s1 |
| InChIK | JWSGFEDNZLBREN-LJQANCHMSA-N |
| TotalMolweight | 446.914 |
| Molweight | 446.914 |
| MonoisotopicMass | 446.081553 |
| CLogP | 2.8176 |
| CLogS | -4.588 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 327.04 |
| Relative PSA | 0.28039 |
| PolarSurfaceArea | 120.24 |
| Druglikeness | 4.3654 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon | this enantiomer |
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1 - (2R)-1-(4-chlorophenyl)sulfonyl-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]pyrrolidine-2-carboxamide | 2 - (2R)-1-(4-chlorophenyl)sulfonyl-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]pyrrolidine-2-carboxamide
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