2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
Formula:C19H22N4O4BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide |
| MolecularFormula | C19H22N4O4BrS |
| Smiles | Oc1cccc(/C=N\NC(C[NH+](CC2)CCN2S(c(cc2)ccc2Br)(=O)=O)=O)c1 |
| InChI | InChI=1S/C19H21BrN4O4S/c20-16-4-6-18(7-5-16)29(27,28)24-10-8-23(9-11-24)14-19(26)22-21-13-15-2-1-3-17(25)12-15/h1-7,12-13,25H,8-11,14H2,(H,22,26)/p+1 |
| InChIK | PUIBIMAUUDTHKK-UHFFFAOYSA-O |
| TotalMolweight | 482.378 |
| Molweight | 482.378 |
| MonoisotopicMass | 481.054512 |
| CLogP | 0.2685 |
| CLogS | -2.729 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 330.49 |
| Relative PSA | 0.29904 |
| PolarSurfaceArea | 111.89 |
| Druglikeness | 4.4113 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| 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)-(3-hydroxyphenyl)methylideneamino]acetamide | 2 - 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
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