4-[(4Z)-4-[(4-morpholin-4-ylphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Formula:C21H19N4O4F3S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
4-[(4Z)-4-[(4-morpholin-4-ylphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is a drug-like molecule.
| MolName | 4-[(4Z)-4-[(4-morpholin-4-ylphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide |
| MolecularFormula | C21H19N4O4F3S |
| Smiles | NS(c(cc1)ccc1N(C1=O)N=C(C(F)(F)F)/C1=C/c(cc1)ccc1N1CCOCC1)(=O)=O |
| InChI | InChI=1S/C21H19F3N4O4S/c22-21(23,24)19-18(13-14-1-3-15(4-2-14)27-9-11-32-12-10-27)20(29)28(26-19)16-5-7-17(8-6-16)33(25,30)31/h1-8,13H,9-12H2,(H2,25,30,31) |
| InChIK | HZAYXTWYJBCVOB-UHFFFAOYSA-N |
| TotalMolweight | 480.466 |
| Molweight | 480.466 |
| MonoisotopicMass | 480.10791 |
| CLogP | 2.4811 |
| CLogS | -4.179 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 323.65 |
| Relative PSA | 0.26417 |
| PolarSurfaceArea | 113.68 |
| Druglikeness | -6.8022 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 9 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - 4-[(4Z)-4-[(4-morpholin-4-ylphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide | 2 - 4-[(4Z)-4-[(4-morpholin-4-ylphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
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