N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-piperidin-1-ylsulfonylbenzamide
Formula:C21H22N3O3BrS
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-piperidin-1-ylsulfonylbenzamide is a drug-like molecule.
| MolName | N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-piperidin-1-ylsulfonylbenzamide |
| MolecularFormula | C21H22N3O3BrS |
| Smiles | O=C(c1cc(S(N2CCCCC2)(=O)=O)ccc1)N/N=C\C(\Br)=C\c1ccccc1 |
| InChI | InChI=1S/C21H22BrN3O3S/c22-19(14-17-8-3-1-4-9-17)16-23-24-21(26)18-10-7-11-20(15-18)29(27,28)25-12-5-2-6-13-25/h1,3-4,7-11,14-16H,2,5-6,12-13H2,(H,24,26) |
| InChIK | FLSYDVIIBDIOFP-UHFFFAOYSA-N |
| TotalMolweight | 476.394 |
| Molweight | 476.394 |
| MonoisotopicMass | 475.056523 |
| CLogP | 4.0193 |
| CLogS | -4.941 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 324.51 |
| Relative PSA | 0.20998 |
| PolarSurfaceArea | 87.22 |
| Druglikeness | -6.9676 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon |
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1 - N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-piperidin-1-ylsulfonylbenzamide | 2 - N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-piperidin-1-ylsulfonylbenzamide
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