N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
Formula:C18H18N4O5F2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is a drug-like molecule.
| MolName | N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline |
| MolecularFormula | C18H18N4O5F2S |
| Smiles | [O-][N+](c(cc(cc1)S(N2CCCC2)(=O)=O)c1N/N=C\c(cc1)ccc1OC(F)F)=O |
| InChI | InChI=1S/C18H18F2N4O5S/c19-18(20)29-14-5-3-13(4-6-14)12-21-22-16-8-7-15(11-17(16)24(25)26)30(27,28)23-9-1-2-10-23/h3-8,11-12,18,22H,1-2,9-10H2 |
| InChIK | HWUIIVBXDYSDOF-UHFFFAOYSA-N |
| TotalMolweight | 440.426 |
| Molweight | 440.426 |
| MonoisotopicMass | 440.096597 |
| CLogP | 3.9535 |
| CLogS | -4.056 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 308.53 |
| Relative PSA | 0.3096 |
| PolarSurfaceArea | 125.2 |
| Druglikeness | -6.2924 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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