4-[[(Z)-2-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzenesulfonyl fluoride
Formula:C21H14N2O5ClFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[[(Z)-2-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzenesulfonyl fluoride is a drug-like molecule.
| MolName | 4-[[(Z)-2-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzenesulfonyl fluoride |
| MolecularFormula | C21H14N2O5ClFS |
| Smiles | [O-][N+](c1ccc(/C=C(\C(Nc(cc2)ccc2S(F)(=O)=O)=O)/c2cccc(Cl)c2)cc1)=O |
| InChI | InChI=1S/C21H14ClFN2O5S/c22-16-3-1-2-15(13-16)20(12-14-4-8-18(9-5-14)25(27)28)21(26)24-17-6-10-19(11-7-17)31(23,29)30/h1-13H,(H,24,26) |
| InChIK | FHVVKFMPGCMIQV-UHFFFAOYSA-N |
| TotalMolweight | 460.868 |
| Molweight | 460.868 |
| MonoisotopicMass | 460.029598 |
| CLogP | 4.2352 |
| CLogS | -4.066 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 320.72 |
| Relative PSA | 0.26035 |
| PolarSurfaceArea | 117.44 |
| Druglikeness | -10.677 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | acyl-halogenide type; aromatic nitro |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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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1 - 4-[[(Z)-2-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzenesulfonyl fluoride | 2 - 4-[[(Z)-2-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzenesulfonyl fluoride
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