4-bromo-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
Formula:C14H10N3O6BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-bromo-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide is a drug-like molecule.
| MolName | 4-bromo-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide |
| MolecularFormula | C14H10N3O6BrS |
| Smiles | [O-][N+](c1c(/C=N\NS(c(cc2)ccc2Br)(=O)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C14H10BrN3O6S/c15-10-1-3-11(4-2-10)25(21,22)17-16-7-9-5-13-14(24-8-23-13)6-12(9)18(19)20/h1-7,17H,8H2 |
| InChIK | RKANUMUYYCHAQK-UHFFFAOYSA-N |
| TotalMolweight | 428.218 |
| Molweight | 428.218 |
| MonoisotopicMass | 426.947368 |
| CLogP | 2.1921 |
| CLogS | -3.921 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 260.38 |
| Relative PSA | 0.39162 |
| PolarSurfaceArea | 131.19 |
| Druglikeness | -5.8292 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-bromo-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide | 2 - 4-bromo-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
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