4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzenesulfonyl fluoride
Formula:C15H11N2O5FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzenesulfonyl fluoride is a drug-like molecule.
| MolName | 4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzenesulfonyl fluoride |
| MolecularFormula | C15H11N2O5FS |
| Smiles | [O-][N+](c1cccc(/C=C/C(Nc(cc2)ccc2S(F)(=O)=O)=O)c1)=O |
| InChI | InChI=1S/C15H11FN2O5S/c16-24(22,23)14-7-5-12(6-8-14)17-15(19)9-4-11-2-1-3-13(10-11)18(20)21/h1-10H,(H,17,19) |
| InChIK | BTLLFNKWFUSWGY-UHFFFAOYSA-N |
| TotalMolweight | 350.325 |
| Molweight | 350.325 |
| MonoisotopicMass | 350.037271 |
| CLogP | 2.2924 |
| CLogS | -2.373 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 247.33 |
| Relative PSA | 0.33761 |
| PolarSurfaceArea | 117.44 |
| Druglikeness | -8.414 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-halogenide type; aromatic nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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