2-[4-[2-[(E)-2-phenylethenyl]sulfonylacetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
Formula:C24H26N3O4F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[2-[(E)-2-phenylethenyl]sulfonylacetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is not a drug-like molecule.
| MolName | 2-[4-[2-[(E)-2-phenylethenyl]sulfonylacetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide |
| MolecularFormula | C24H26N3O4F3S |
| Smiles | O=C(CN(CCC1)CCN1C(CS(/C=C/c1ccccc1)(=O)=O)=O)Nc1c(C(F)(F)F)cccc1 |
| InChI | InChI=1S/C24H26F3N3O4S/c25-24(26,27)20-9-4-5-10-21(20)28-22(31)17-29-12-6-13-30(15-14-29)23(32)18-35(33,34)16-11-19-7-2-1-3-8-19/h1-5,7-11,16H,6,12-15,17-18H2,(H,28,31) |
| InChIK | GBOZCHFQZFSIJD-UHFFFAOYSA-N |
| TotalMolweight | 509.547 |
| Molweight | 509.547 |
| MonoisotopicMass | 509.159611 |
| CLogP | 2.435 |
| CLogS | -3.474 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 367.94 |
| Relative PSA | 0.199 |
| PolarSurfaceArea | 95.17 |
| Druglikeness | -7.7068 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 5 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[4-[2-[(E)-2-phenylethenyl]sulfonylacetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide | 2 - 2-[4-[2-[(E)-2-phenylethenyl]sulfonylacetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
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