4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide
Formula:C15H12N3O4BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide is a drug-like molecule.
| MolName | 4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide |
| MolecularFormula | C15H12N3O4BrS |
| Smiles | [O-][N+](c1c(/C=C/C=N\NS(c(cc2)ccc2Br)(=O)=O)cccc1)=O |
| InChI | InChI=1S/C15H12BrN3O4S/c16-13-7-9-14(10-8-13)24(22,23)18-17-11-3-5-12-4-1-2-6-15(12)19(20)21/h1-11,18H |
| InChIK | VZQOYWRGSGNBGG-UHFFFAOYSA-N |
| TotalMolweight | 410.247 |
| Molweight | 410.247 |
| MonoisotopicMass | 408.973188 |
| CLogP | 2.099 |
| CLogS | -3.502 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 266.62 |
| Relative PSA | 0.30744 |
| PolarSurfaceArea | 112.73 |
| Druglikeness | -6.2347 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide | 2 - 4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide
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