4-[[(Z)-3-(3-nitrophenyl)-2-phenylprop-2-enoyl]amino]benzenesulfonyl fluoride
Formula:C21H15N2O5FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[[(Z)-3-(3-nitrophenyl)-2-phenylprop-2-enoyl]amino]benzenesulfonyl fluoride is a drug-like molecule.
| MolName | 4-[[(Z)-3-(3-nitrophenyl)-2-phenylprop-2-enoyl]amino]benzenesulfonyl fluoride |
| MolecularFormula | C21H15N2O5FS |
| Smiles | [O-][N+](c1cccc(/C=C(\C(Nc(cc2)ccc2S(F)(=O)=O)=O)/c2ccccc2)c1)=O |
| InChI | InChI=1S/C21H15FN2O5S/c22-30(28,29)19-11-9-17(10-12-19)23-21(25)20(16-6-2-1-3-7-16)14-15-5-4-8-18(13-15)24(26)27/h1-14H,(H,23,25) |
| InChIK | IMGZIBLFORSJJW-UHFFFAOYSA-N |
| TotalMolweight | 426.423 |
| Molweight | 426.423 |
| MonoisotopicMass | 426.068571 |
| CLogP | 3.6292 |
| CLogS | -3.33 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 305.3 |
| Relative PSA | 0.2735 |
| PolarSurfaceArea | 117.44 |
| Druglikeness | -4.2362 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | acyl-halogenide type; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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