N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
Formula:C22H15N2O2F3S2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide is not a drug-like molecule.
| MolName | N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide |
| MolecularFormula | C22H15N2O2F3S2 |
| Smiles | O=S(c1cc(C(F)(F)F)ccc1)(Nc1ccc(/C=C/c2nc(cccc3)c3s2)cc1)=O |
| InChI | InChI=1S/C22H15F3N2O2S2/c23-22(24,25)16-4-3-5-18(14-16)31(28,29)27-17-11-8-15(9-12-17)10-13-21-26-19-6-1-2-7-20(19)30-21/h1-14,27H |
| InChIK | NAHJLJJUWYQBFG-UHFFFAOYSA-N |
| TotalMolweight | 460.499 |
| Molweight | 460.499 |
| MonoisotopicMass | 460.052702 |
| CLogP | 5.0212 |
| CLogS | -6.127 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 318.08 |
| Relative PSA | 0.22438 |
| PolarSurfaceArea | 95.68 |
| Druglikeness | -8.3352 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide | 2 - N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
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