N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
Formula:C19H18N4O7S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is not a drug-like molecule.
| MolName | N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide |
| MolecularFormula | C19H18N4O7S |
| Smiles | [O-][N+](c1c(/C=N\NC(c2cccc(S(N3CCCC3)(=O)=O)c2)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C19H18N4O7S/c24-19(13-4-3-5-15(8-13)31(27,28)22-6-1-2-7-22)21-20-11-14-9-17-18(30-12-29-17)10-16(14)23(25)26/h3-5,8-11H,1-2,6-7,12H2,(H,21,24) |
| InChIK | JAGNBASZFNEAHJ-UHFFFAOYSA-N |
| TotalMolweight | 446.439 |
| Molweight | 446.439 |
| MonoisotopicMass | 446.089621 |
| CLogP | 2.2562 |
| CLogS | -4.717 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 311.34 |
| Relative PSA | 0.38081 |
| PolarSurfaceArea | 151.5 |
| Druglikeness | -5.6046 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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