N-[(E)-[2-[2-(4-chlorophenyl)sulfonylethyl]cyclohexylidene]amino]-2-nitro-4-(trifluoromethyl)aniline
Formula:C21H21N3O4ClF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-[2-[2-(4-chlorophenyl)sulfonylethyl]cyclohexylidene]amino]-2-nitro-4-(trifluoromethyl)aniline is not a drug-like molecule.
| MolName | N-[(E)-[2-[2-(4-chlorophenyl)sulfonylethyl]cyclohexylidene]amino]-2-nitro-4-(trifluoromethyl)aniline |
| MolecularFormula | C21H21N3O4ClF3S |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1N/N=C1/C(CCS(c(cc2)ccc2Cl)(=O)=O)CCCC1)=O |
| InChI | InChI=1S/C21H21ClF3N3O4S/c22-16-6-8-17(9-7-16)33(31,32)12-11-14-3-1-2-4-18(14)26-27-19-10-5-15(21(23,24)25)13-20(19)28(29)30/h5-10,13-14,27H,1-4,11-12H2/b26-18+/t14-/m1/s1 |
| InChIK | BKLRSXBIJKSCDS-QZZRYQNYSA-N |
| TotalMolweight | 503.928 |
| Molweight | 503.928 |
| MonoisotopicMass | 503.089338 |
| CLogP | 6.0294 |
| CLogS | -6.696 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 346.14 |
| Relative PSA | 0.23681 |
| PolarSurfaceArea | 112.73 |
| Druglikeness | -20.094 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - N-[(E)-[2-[2-(4-chlorophenyl)sulfonylethyl]cyclohexylidene]amino]-2-nitro-4-(trifluoromethyl)aniline | 2 - N-[(E)-[2-[2-(4-chlorophenyl)sulfonylethyl]cyclohexylidene]amino]-2-nitro-4-(trifluoromethyl)aniline
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