2-morpholin-4-ylsulfonyl-4-nitro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]aniline
Formula:C18H17N4O5F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-morpholin-4-ylsulfonyl-4-nitro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]aniline is a drug-like molecule.
| MolName | 2-morpholin-4-ylsulfonyl-4-nitro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]aniline |
| MolecularFormula | C18H17N4O5F3S |
| Smiles | [O-][N+](c(cc1)cc(S(N2CCOCC2)(=O)=O)c1N/N=C/c1ccc(C(F)(F)F)cc1)=O |
| InChI | InChI=1S/C18H17F3N4O5S/c19-18(20,21)14-3-1-13(2-4-14)12-22-23-16-6-5-15(25(26)27)11-17(16)31(28,29)24-7-9-30-10-8-24/h1-6,11-12,23H,7-10H2 |
| InChIK | PQSXTOYBZVGANU-UHFFFAOYSA-N |
| TotalMolweight | 458.416 |
| Molweight | 458.416 |
| MonoisotopicMass | 458.087175 |
| CLogP | 3.8104 |
| CLogS | -3.593 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 312.79 |
| Relative PSA | 0.30538 |
| PolarSurfaceArea | 125.2 |
| Druglikeness | -10.668 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 7 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-morpholin-4-ylsulfonyl-4-nitro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]aniline | 2 - 2-morpholin-4-ylsulfonyl-4-nitro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]aniline
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