2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
Formula:C22H17N4O5F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide |
| MolecularFormula | C22H17N4O5F3S |
| Smiles | [O-][N+](c1cccc(N(CC(N/N=C\c2cc(C(F)(F)F)ccc2)=O)S(c2ccccc2)(=O)=O)c1)=O |
| InChI | InChI=1S/C22H17F3N4O5S/c23-22(24,25)17-7-4-6-16(12-17)14-26-27-21(30)15-28(18-8-5-9-19(13-18)29(31)32)35(33,34)20-10-2-1-3-11-20/h1-14H,15H2,(H,27,30) |
| InChIK | YGRQMRNXTDKQBG-UHFFFAOYSA-N |
| TotalMolweight | 506.46 |
| Molweight | 506.46 |
| MonoisotopicMass | 506.087175 |
| CLogP | 2.9775 |
| CLogS | -6.164 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 352.52 |
| Relative PSA | 0.27959 |
| PolarSurfaceArea | 133.04 |
| Druglikeness | -13.091 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.45714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide | 2 - 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
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