N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyaniline
Formula:C20H13N3O5ClF3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyaniline is a drug-like molecule.
| MolName | N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyaniline |
| MolecularFormula | C20H13N3O5ClF3S |
| Smiles | [O-][N+](/C(/S(c1ccccc1)(=O)=O)=C\Nc(cc1)ccc1Oc(ncc(C(F)(F)F)c1)c1Cl)=O |
| InChI | InChI=1S/C20H13ClF3N3O5S/c21-17-10-13(20(22,23)24)11-26-19(17)32-15-8-6-14(7-9-15)25-12-18(27(28)29)33(30,31)16-4-2-1-3-5-16/h1-12,25H |
| InChIK | MRCMKGZHIVTSEB-UHFFFAOYSA-N |
| TotalMolweight | 499.852 |
| Molweight | 499.852 |
| MonoisotopicMass | 499.021653 |
| CLogP | 3.1465 |
| CLogS | -7.75 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 334.84 |
| Relative PSA | 0.27306 |
| PolarSurfaceArea | 122.49 |
| Druglikeness | -19.779 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 7 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyaniline | 2 - N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyaniline
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