1-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-one
Formula:C29H27N4O4F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-one is not a drug-like molecule.
| MolName | 1-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-one |
| MolecularFormula | C29H27N4O4F3S |
| Smiles | O=C(CN(c(cccc1)c1N1S(c2cc(C(F)(F)F)ccc2)(=O)=O)C1=O)N1CCN(C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C29H27F3N4O4S/c30-29(31,32)23-11-6-12-24(20-23)41(39,40)36-26-14-5-4-13-25(26)35(28(36)38)21-27(37)34-18-16-33(17-19-34)15-7-10-22-8-2-1-3-9-22/h1-14,20H,15-19,21H2 |
| InChIK | FWHXTZJTJVCNRV-UHFFFAOYSA-N |
| TotalMolweight | 584.617 |
| Molweight | 584.617 |
| MonoisotopicMass | 584.17051 |
| CLogP | 4.3069 |
| CLogS | -5.509 |
| H Acceptors | 8 |
| TotalSurfaceArea | 409.58 |
| Relative PSA | 0.16812 |
| PolarSurfaceArea | 89.62 |
| Druglikeness | -2.362 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53659 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 9 |
| Symmetricatoms | 7 |
| Amides | 3 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 1-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-one | 2 - 1-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-one
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