N'-[(E)-[5-(benzenesulfonamidomethyl)furan-2-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
Formula:C21H16N4O5ClF3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N'-[(E)-[5-(benzenesulfonamidomethyl)furan-2-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide is not a drug-like molecule.
| MolName | N'-[(E)-[5-(benzenesulfonamidomethyl)furan-2-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide |
| MolecularFormula | C21H16N4O5ClF3S |
| Smiles | O=C(C(N/N=C/c1ccc(CNS(c2ccccc2)(=O)=O)o1)=O)Nc(cc1)cc(C(F)(F)F)c1Cl |
| InChI | InChI=1S/C21H16ClF3N4O5S/c22-18-9-6-13(10-17(18)21(23,24)25)28-19(30)20(31)29-26-11-14-7-8-15(34-14)12-27-35(32,33)16-4-2-1-3-5-16/h1-11,27H,12H2,(H,28,30)(H,29,31) |
| InChIK | NXVGQWVLWHNCHP-UHFFFAOYSA-N |
| TotalMolweight | 528.894 |
| Molweight | 528.894 |
| MonoisotopicMass | 528.048202 |
| CLogP | 3.3844 |
| CLogS | -5.621 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 364.33 |
| Relative PSA | 0.31471 |
| PolarSurfaceArea | 138.25 |
| Druglikeness | -8.1124 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| Amides | 2 |
| StereoCon |
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1 - N'-[(E)-[5-(benzenesulfonamidomethyl)furan-2-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide | 2 - N'-[(E)-[5-(benzenesulfonamidomethyl)furan-2-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
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