N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide
Formula:C22H24N3O5BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide is not a drug-like molecule.
| MolName | N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide |
| MolecularFormula | C22H24N3O5BrS |
| Smiles | O=C(CN(C1CCCCC1)S(c(cc1)ccc1Br)(=O)=O)N/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C22H24BrN3O5S/c23-17-7-9-19(10-8-17)32(28,29)26(18-4-2-1-3-5-18)14-22(27)25-24-13-16-6-11-20-21(12-16)31-15-30-20/h6-13,18H,1-5,14-15H2,(H,25,27) |
| InChIK | IVONMDNHYOPIBW-UHFFFAOYSA-N |
| TotalMolweight | 522.419 |
| Molweight | 522.419 |
| MonoisotopicMass | 521.062003 |
| CLogP | 4.4574 |
| CLogS | -5.741 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 346.32 |
| Relative PSA | 0.2545 |
| PolarSurfaceArea | 105.68 |
| Druglikeness | -3.7815 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon |
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1 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide | 2 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide
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