N-[(E)-(2,4-difluorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
Formula:C17H16N4O5F2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-(2,4-difluorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline is a drug-like molecule.
| MolName | N-[(E)-(2,4-difluorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline |
| MolecularFormula | C17H16N4O5F2S |
| Smiles | [O-][N+](c(cc1)cc(S(N2CCOCC2)(=O)=O)c1N/N=C/c(ccc(F)c1)c1F)=O |
| InChI | InChI=1S/C17H16F2N4O5S/c18-13-2-1-12(15(19)9-13)11-20-21-16-4-3-14(23(24)25)10-17(16)29(26,27)22-5-7-28-8-6-22/h1-4,9-11,21H,5-8H2 |
| InChIK | POJYXQXYXJMFSE-UHFFFAOYSA-N |
| TotalMolweight | 426.399 |
| Molweight | 426.399 |
| MonoisotopicMass | 426.080947 |
| CLogP | 3.1637 |
| CLogS | -3.443 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 296.03 |
| Relative PSA | 0.32267 |
| PolarSurfaceArea | 125.2 |
| Druglikeness | -4.7784 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(E)-(2,4-difluorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline | 2 - N-[(E)-(2,4-difluorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
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