2-nitro-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylaniline
Formula:C19H20N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-nitro-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylaniline is a drug-like molecule.
| MolName | 2-nitro-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylaniline |
| MolecularFormula | C19H20N4O4S |
| Smiles | [O-][N+](c(cc(cc1)S(N2CCCC2)(=O)=O)c1N/N=C\C=C\c1ccccc1)=O |
| InChI | InChI=1S/C19H20N4O4S/c24-23(25)19-15-17(28(26,27)22-13-4-5-14-22)10-11-18(19)21-20-12-6-9-16-7-2-1-3-8-16/h1-3,6-12,15,21H,4-5,13-14H2 |
| InChIK | OOIQQDPISOTCRF-UHFFFAOYSA-N |
| TotalMolweight | 400.458 |
| Molweight | 400.458 |
| MonoisotopicMass | 400.120526 |
| CLogP | 3.8024 |
| CLogS | -3.726 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 299.83 |
| Relative PSA | 0.28523 |
| PolarSurfaceArea | 115.97 |
| Druglikeness | -5.0254 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-nitro-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylaniline | 2 - 2-nitro-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylaniline
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