2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
Formula:C20H20N4O3BrF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide |
| MolecularFormula | C20H20N4O3BrF3S |
| Smiles | O=C(CN(CC1)CCN1S(c(cc1)ccc1Br)(=O)=O)N/N=C\c1ccc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C20H20BrF3N4O3S/c21-17-5-7-18(8-6-17)32(30,31)28-11-9-27(10-12-28)14-19(29)26-25-13-15-1-3-16(4-2-15)20(22,23)24/h1-8,13H,9-12,14H2,(H,26,29) |
| InChIK | NRLAKLMKCWQLEN-UHFFFAOYSA-N |
| TotalMolweight | 533.368 |
| Molweight | 533.368 |
| MonoisotopicMass | 532.039156 |
| CLogP | 3.5722 |
| CLogS | -3.803 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 339.56 |
| Relative PSA | 0.21113 |
| PolarSurfaceArea | 90.46 |
| Druglikeness | -0.60548 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 9 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide | 2 - 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
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