N-[(E)-2-(4-chlorophenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline
Formula:C16H9N2O4ClF6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-2-(4-chlorophenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline is a drug-like molecule.
| MolName | N-[(E)-2-(4-chlorophenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline |
| MolecularFormula | C16H9N2O4ClF6S |
| Smiles | [O-][N+](/C(/S(c(cc1)ccc1Cl)(=O)=O)=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)=O |
| InChI | InChI=1S/C16H9ClF6N2O4S/c17-11-1-3-13(4-2-11)30(28,29)14(25(26)27)8-24-12-6-9(15(18,19)20)5-10(7-12)16(21,22)23/h1-8,24H |
| InChIK | KEDCLGKEWNEMRH-UHFFFAOYSA-N |
| TotalMolweight | 474.764 |
| Molweight | 474.764 |
| MonoisotopicMass | 473.987573 |
| CLogP | 3.2487 |
| CLogS | -6.501 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 295.78 |
| Relative PSA | 0.23822 |
| PolarSurfaceArea | 100.37 |
| Druglikeness | -27.005 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 11 |
| AcidicOxygens | 1 |
| StereoCon |
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