2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
Formula:C19H20N5O5BrClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide |
| MolecularFormula | C19H20N5O5BrClS |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(C[NH+](CC2)CCN2S(c(cc2)ccc2Br)(=O)=O)=O)c1Cl)=O |
| InChI | InChI=1S/C19H19BrClN5O5S/c20-15-1-4-17(5-2-15)32(30,31)25-9-7-24(8-10-25)13-19(27)23-22-12-14-11-16(26(28)29)3-6-18(14)21/h1-6,11-12H,7-10,13H2,(H,23,27)/p+1 |
| InChIK | KUYSIZZENKPQNY-UHFFFAOYSA-O |
| TotalMolweight | 545.821 |
| Molweight | 545.821 |
| MonoisotopicMass | 544.005703 |
| CLogP | 1.6134 |
| CLogS | -4.221 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 363.23 |
| Relative PSA | 0.31977 |
| PolarSurfaceArea | 137.48 |
| Druglikeness | -1.9987 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 5 |
| 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)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide | 2 - 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
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