4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
Formula:C23H16N2O5BrFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide is not a drug-like molecule.
| MolName | 4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide |
| MolecularFormula | C23H16N2O5BrFS |
| Smiles | NS(c(cc1)ccc1N(C(/C(/C1=O)=C(/c(cc2)ccc2Br)\O)c(cccc2)c2F)C1=O)(=O)=O |
| InChI | InChI=1S/C23H16BrFN2O5S/c24-14-7-5-13(6-8-14)21(28)19-20(17-3-1-2-4-18(17)25)27(23(30)22(19)29)15-9-11-16(12-10-15)33(26,31)32/h1-12,20,28H,(H2,26,31,32)/t20-/m1/s1 |
| InChIK | TXIPBEPYWVXUFT-HXUWFJFHSA-N |
| TotalMolweight | 531.357 |
| Molweight | 531.357 |
| MonoisotopicMass | 529.994732 |
| CLogP | 3.0243 |
| CLogS | -5.04 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 328.93 |
| Relative PSA | 0.26322 |
| PolarSurfaceArea | 126.15 |
| Druglikeness | -2.0409 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| Amides | 2 |
| StereoCon | racemate |
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1 - 4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide | 2 - 4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
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