(E)-2-(2,5-dibromophenyl)sulfonyl-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile
Formula:C20H17N3O4Br2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(2,5-dibromophenyl)sulfonyl-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-(2,5-dibromophenyl)sulfonyl-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile |
| MolecularFormula | C20H17N3O4Br2S |
| Smiles | N#C/C(/S(c(cc(cc1)Br)c1Br)(=O)=O)=C\c(cc1)cc([N+]([O-])=O)c1N1CCCCC1 |
| InChI | InChI=1S/C20H17Br2N3O4S/c21-15-5-6-17(22)20(12-15)30(28,29)16(13-23)10-14-4-7-18(19(11-14)25(26)27)24-8-2-1-3-9-24/h4-7,10-12H,1-3,8-9H2 |
| InChIK | JUVHQKLWHMHCFP-UHFFFAOYSA-N |
| TotalMolweight | 555.246 |
| Molweight | 555.246 |
| MonoisotopicMass | 552.930649 |
| CLogP | 3.7713 |
| CLogS | -7.363 |
| H Acceptors | 7 |
| TotalSurfaceArea | 334.55 |
| Relative PSA | 0.2275 |
| PolarSurfaceArea | 115.37 |
| Druglikeness | -12.862 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 3 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-(2,5-dibromophenyl)sulfonyl-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile | 2 - (E)-2-(2,5-dibromophenyl)sulfonyl-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile
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