4-[[(2E)-2-[(4-nitrophenyl)methylidene]-4-phenylbutanoyl]amino]benzenesulfonyl fluoride
Formula:C23H19N2O5FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[(2E)-2-[(4-nitrophenyl)methylidene]-4-phenylbutanoyl]amino]benzenesulfonyl fluoride is a drug-like molecule.
| MolName | 4-[[(2E)-2-[(4-nitrophenyl)methylidene]-4-phenylbutanoyl]amino]benzenesulfonyl fluoride |
| MolecularFormula | C23H19N2O5FS |
| Smiles | [O-][N+](c1ccc(/C=C(\CCc2ccccc2)/C(Nc(cc2)ccc2S(F)(=O)=O)=O)cc1)=O |
| InChI | InChI=1S/C23H19FN2O5S/c24-32(30,31)22-14-10-20(11-15-22)25-23(27)19(9-6-17-4-2-1-3-5-17)16-18-7-12-21(13-8-18)26(28)29/h1-5,7-8,10-16H,6,9H2,(H,25,27) |
| InChIK | VTOORPZKGJOVCJ-UHFFFAOYSA-N |
| TotalMolweight | 454.477 |
| Molweight | 454.477 |
| MonoisotopicMass | 454.099871 |
| CLogP | 4.7951 |
| CLogS | -3.902 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 332.82 |
| Relative PSA | 0.25089 |
| PolarSurfaceArea | 117.44 |
| Druglikeness | -11.192 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-halogenide type; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 7 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[[(2E)-2-[(4-nitrophenyl)methylidene]-4-phenylbutanoyl]amino]benzenesulfonyl fluoride | 2 - 4-[[(2E)-2-[(4-nitrophenyl)methylidene]-4-phenylbutanoyl]amino]benzenesulfonyl fluoride
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