N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]benzenesulfonamide
Formula:C22H14N4O3BrClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]benzenesulfonamide is not a drug-like molecule.
| MolName | N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]benzenesulfonamide |
| MolecularFormula | C22H14N4O3BrClS |
| Smiles | N#C/C(/c1nc(cc(cc2)Cl)c2o1)=C\Nc(cc1)ccc1S(Nc(cc1)ccc1Br)(=O)=O |
| InChI | InChI=1S/C22H14BrClN4O3S/c23-15-1-4-18(5-2-15)28-32(29,30)19-8-6-17(7-9-19)26-13-14(12-25)22-27-20-11-16(24)3-10-21(20)31-22/h1-11,13,26,28H |
| InChIK | SYRVSQJNKZASTG-UHFFFAOYSA-N |
| TotalMolweight | 529.801 |
| Molweight | 529.801 |
| MonoisotopicMass | 527.965849 |
| CLogP | 4.0349 |
| CLogS | -6.607 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 347.8 |
| Relative PSA | 0.25917 |
| PolarSurfaceArea | 116.4 |
| Druglikeness | -1.3893 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]benzenesulfonamide | 2 - N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]benzenesulfonamide
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