2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
Formula:C19H21N4O3BrFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide |
| MolecularFormula | C19H21N4O3BrFS |
| Smiles | O=C(C[NH+](CC1)CCN1S(c(cc1)ccc1Br)(=O)=O)N/N=C\c(cccc1)c1F |
| InChI | InChI=1S/C19H20BrFN4O3S/c20-16-5-7-17(8-6-16)29(27,28)25-11-9-24(10-12-25)14-19(26)23-22-13-15-3-1-2-4-18(15)21/h1-8,13H,9-12,14H2,(H,23,26)/p+1 |
| InChIK | VYHRPLFWIMAUGH-UHFFFAOYSA-O |
| TotalMolweight | 484.369 |
| Molweight | 484.369 |
| MonoisotopicMass | 483.050175 |
| CLogP | 0.715 |
| CLogS | -3.339 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 330.49 |
| Relative PSA | 0.2594 |
| PolarSurfaceArea | 91.66 |
| Druglikeness | 2.9569 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide | 2 - 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
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