2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
Formula:C19H21N5O5BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide |
| MolecularFormula | C19H21N5O5BrS |
| Smiles | [O-][N+](c1ccc(/C=N\NC(C[NH+](CC2)CCN2S(c(cc2)ccc2Br)(=O)=O)=O)cc1)=O |
| InChI | InChI=1S/C19H20BrN5O5S/c20-16-3-7-18(8-4-16)31(29,30)24-11-9-23(10-12-24)14-19(26)22-21-13-15-1-5-17(6-2-15)25(27)28/h1-8,13H,9-12,14H2,(H,22,26)/p+1 |
| InChIK | ZREBCDGSJRWDQK-UHFFFAOYSA-O |
| TotalMolweight | 511.376 |
| Molweight | 511.376 |
| MonoisotopicMass | 510.044676 |
| CLogP | 1.0074 |
| CLogS | -3.485 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 347.81 |
| Relative PSA | 0.33395 |
| PolarSurfaceArea | 137.48 |
| Druglikeness | -5.7353 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67742 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 7 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide | 2 - 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
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