N-[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-piperidin-1-ylsulfonylbenzamide
Formula:C21H22N3O5FS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-piperidin-1-ylsulfonylbenzamide is a drug-like molecule.
| MolName | N-[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-piperidin-1-ylsulfonylbenzamide |
| MolecularFormula | C21H22N3O5FS2 |
| Smiles | O=C(c1cc(S(N2CCCCC2)(=O)=O)ccc1)N/N=C(\CC1)/c(cc(cc2)F)c2S1(=O)=O |
| InChI | InChI=1S/C21H22FN3O5S2/c22-16-7-8-20-18(14-16)19(9-12-31(20,27)28)23-24-21(26)15-5-4-6-17(13-15)32(29,30)25-10-2-1-3-11-25/h4-8,13-14H,1-3,9-12H2,(H,24,26) |
| InChIK | LEWYISRIMQXXGM-UHFFFAOYSA-N |
| TotalMolweight | 479.552 |
| Molweight | 479.552 |
| MonoisotopicMass | 479.09849 |
| CLogP | 2.3808 |
| CLogS | -4.955 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 328.33 |
| Relative PSA | 0.29458 |
| PolarSurfaceArea | 129.74 |
| Druglikeness | -5.7115 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - N-[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-piperidin-1-ylsulfonylbenzamide | 2 - N-[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-piperidin-1-ylsulfonylbenzamide
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