2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
Formula:C17H20N4O3BrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide |
| MolecularFormula | C17H20N4O3BrS2 |
| Smiles | O=C(C[NH+](CC1)CCN1S(c(cc1)ccc1Br)(=O)=O)N/N=C\c1cccs1 |
| InChI | InChI=1S/C17H19BrN4O3S2/c18-14-3-5-16(6-4-14)27(24,25)22-9-7-21(8-10-22)13-17(23)20-19-12-15-2-1-11-26-15/h1-6,11-12H,7-10,13H2,(H,20,23)/p+1 |
| InChIK | XKGSGAYAKRLQFS-UHFFFAOYSA-O |
| TotalMolweight | 472.407 |
| Molweight | 472.407 |
| MonoisotopicMass | 471.016017 |
| CLogP | 0.4808 |
| CLogS | -3.035 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 320.08 |
| Relative PSA | 0.33145 |
| PolarSurfaceArea | 119.9 |
| Druglikeness | 5.6932 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| 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)-thiophen-2-ylmethylideneamino]acetamide | 2 - 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
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