2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]acetamide
Formula:C23H19N5O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]acetamide |
| MolecularFormula | C23H19N5O6S |
| Smiles | N#CCOc1ccc(/C=N\NC(CN(c2cc([N+]([O-])=O)ccc2)S(c2ccccc2)(=O)=O)=O)cc1 |
| InChI | InChI=1S/C23H19N5O6S/c24-13-14-34-21-11-9-18(10-12-21)16-25-26-23(29)17-27(19-5-4-6-20(15-19)28(30)31)35(32,33)22-7-2-1-3-8-22/h1-12,15-16H,14,17H2,(H,26,29) |
| InChIK | QFZPGFMCDNLTGQ-UHFFFAOYSA-N |
| TotalMolweight | 493.499 |
| Molweight | 493.499 |
| MonoisotopicMass | 493.105605 |
| CLogP | 1.7111 |
| CLogS | -5.852 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 368.53 |
| Relative PSA | 0.33137 |
| PolarSurfaceArea | 166.06 |
| Druglikeness | -9.7022 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54286 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]acetamide | 2 - 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]acetamide
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