N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-3-(trifluoromethyl)aniline
Formula:C15H11N2O4F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-3-(trifluoromethyl)aniline is a drug-like molecule.
| MolName | N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-3-(trifluoromethyl)aniline |
| MolecularFormula | C15H11N2O4F3S |
| Smiles | [O-][N+](/C(/S(c1ccccc1)(=O)=O)=C\Nc1cc(C(F)(F)F)ccc1)=O |
| InChI | InChI=1S/C15H11F3N2O4S/c16-15(17,18)11-5-4-6-12(9-11)19-10-14(20(21)22)25(23,24)13-7-2-1-3-8-13/h1-10,19H |
| InChIK | OQLWEJHGIWLRIL-UHFFFAOYSA-N |
| TotalMolweight | 372.322 |
| Molweight | 372.322 |
| MonoisotopicMass | 372.039162 |
| CLogP | 1.7944 |
| CLogS | -4.987 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 250.9 |
| Relative PSA | 0.28083 |
| PolarSurfaceArea | 100.37 |
| Druglikeness | -20.082 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-3-(trifluoromethyl)aniline | 2 - N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-3-(trifluoromethyl)aniline
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