4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
Formula:C23H17N3O7S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide is a drug-like molecule.
| MolName | 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide |
| MolecularFormula | C23H17N3O7S |
| Smiles | NS(c(cc1)ccc1N(C(/C(/C1=O)=C(/c2ccccc2)\O)c2cc([N+]([O-])=O)ccc2)C1=O)(=O)=O |
| InChI | InChI=1S/C23H17N3O7S/c24-34(32,33)18-11-9-16(10-12-18)25-20(15-7-4-8-17(13-15)26(30)31)19(22(28)23(25)29)21(27)14-5-2-1-3-6-14/h1-13,20,27H,(H2,24,32,33)/t20-/m1/s1 |
| InChIK | ZDAJIHNLFSXDQP-HXUWFJFHSA-N |
| TotalMolweight | 479.468 |
| Molweight | 479.468 |
| MonoisotopicMass | 479.078722 |
| CLogP | 1.2767 |
| CLogS | -4.352 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 327.62 |
| Relative PSA | 0.35712 |
| PolarSurfaceArea | 171.97 |
| Druglikeness | -3.8289 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.41176 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide | 2 - 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
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