N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
Formula:C17H18N4O6S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide is a drug-like molecule.
| MolName | N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide |
| MolecularFormula | C17H18N4O6S |
| Smiles | [O-][N+](c1ccc(/C=N\NC(c2cccc(S(N3CCCCC3)(=O)=O)c2)=O)o1)=O |
| InChI | InChI=1S/C17H18N4O6S/c22-17(19-18-12-14-7-8-16(27-14)21(23)24)13-5-4-6-15(11-13)28(25,26)20-9-2-1-3-10-20/h4-8,11-12H,1-3,9-10H2,(H,19,22) |
| InChIK | HSSVXVKPWAVQPF-UHFFFAOYSA-N |
| TotalMolweight | 406.418 |
| Molweight | 406.418 |
| MonoisotopicMass | 406.094706 |
| CLogP | 2.0269 |
| CLogS | -4.483 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 294.53 |
| Relative PSA | 0.38254 |
| PolarSurfaceArea | 146.18 |
| Druglikeness | -2.4754 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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