N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide
Formula:C21H22N4O3Br2S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide is not a drug-like molecule.
| MolName | N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide |
| MolecularFormula | C21H22N4O3Br2S |
| Smiles | O=C(CN(CC1)CCN1S(c(cc1)ccc1Br)(=O)=O)N/N=C\C(\Br)=C\c1ccccc1 |
| InChI | InChI=1S/C21H22Br2N4O3S/c22-18-6-8-20(9-7-18)31(29,30)27-12-10-26(11-13-27)16-21(28)25-24-15-19(23)14-17-4-2-1-3-5-17/h1-9,14-15H,10-13,16H2,(H,25,28) |
| InChIK | OFBBQRCZAJYEPG-UHFFFAOYSA-N |
| TotalMolweight | 570.305 |
| Molweight | 570.305 |
| MonoisotopicMass | 567.977933 |
| CLogP | 3.3348 |
| CLogS | -4.15 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 353.44 |
| Relative PSA | 0.20283 |
| PolarSurfaceArea | 90.46 |
| Druglikeness | 2.3833 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67742 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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 |
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1 - N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide | 2 - N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide
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