(E)-N-[2-amino-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide
Formula:C24H17N4O5F3S
Mutagenic:low
Tumorigenic:low
Reproductive Effective:high
(E)-N-[2-amino-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-[2-amino-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide |
| MolecularFormula | C24H17N4O5F3S |
| Smiles | Nc(ccc(S(Nc1cc(C(F)(F)F)ccc1)(=O)=O)c1)c1NC(/C(/C#N)=C/c(cc1)cc2c1OCO2)=O |
| InChI | InChI=1S/C24H17F3N4O5S/c25-24(26,27)16-2-1-3-17(10-16)31-37(33,34)18-5-6-19(29)20(11-18)30-23(32)15(12-28)8-14-4-7-21-22(9-14)36-13-35-21/h1-11,31H,13,29H2,(H,30,32) |
| InChIK | FUYYAPMVJKJCMY-UHFFFAOYSA-N |
| TotalMolweight | 530.482 |
| Molweight | 530.482 |
| MonoisotopicMass | 530.087175 |
| CLogP | 3.5698 |
| CLogS | -6.668 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 366.69 |
| Relative PSA | 0.30917 |
| PolarSurfaceArea | 151.92 |
| Druglikeness | -9.6706 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | twice activated DB; 1,2-diamino-aryl |
| Shape Index | 0.51351 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 3 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (E)-N-[2-amino-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide | 2 - (E)-N-[2-amino-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide
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