2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
Formula:C21H24N4O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]acetamide is a drug-like molecule.
| MolName | 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]acetamide |
| MolecularFormula | C21H24N4O3BrS |
| Smiles | O=C(C[NH+](CC1)CCN1S(c(cc1)ccc1Br)(=O)=O)N/N=C\C=C\c1ccccc1 |
| InChI | InChI=1S/C21H23BrN4O3S/c22-19-8-10-20(11-9-19)30(28,29)26-15-13-25(14-16-26)17-21(27)24-23-12-4-7-18-5-2-1-3-6-18/h1-12H,13-17H2,(H,24,27)/p+1 |
| InChIK | DLNARVPTYNNVPS-UHFFFAOYSA-O |
| TotalMolweight | 492.417 |
| Molweight | 492.417 |
| MonoisotopicMass | 491.075247 |
| CLogP | 0.6325 |
| CLogS | -3.317 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 350.64 |
| Relative PSA | 0.2445 |
| PolarSurfaceArea | 91.66 |
| Druglikeness | 3.2329 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 7 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]acetamide | 2 - 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off