2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
Formula:C18H21N5O3BrS
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide |
| MolecularFormula | C18H21N5O3BrS |
| Smiles | O=C(C[NH+](CC1)CCN1S(c(cc1)ccc1Br)(=O)=O)N/N=C\c1ncccc1 |
| InChI | InChI=1S/C18H20BrN5O3S/c19-15-4-6-17(7-5-15)28(26,27)24-11-9-23(10-12-24)14-18(25)22-21-13-16-3-1-2-8-20-16/h1-8,13H,9-12,14H2,(H,22,25)/p+1 |
| InChIK | JNSYAOKXXYGVSP-UHFFFAOYSA-O |
| TotalMolweight | 467.367 |
| Molweight | 467.367 |
| MonoisotopicMass | 466.054846 |
| CLogP | -0.3327 |
| CLogS | -2.254 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 322.9 |
| Relative PSA | 0.29947 |
| PolarSurfaceArea | 104.55 |
| Druglikeness | 4.3441 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| 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 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide | 2 - 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
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