1-(4-chloro-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
Formula:C19H20N3O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-chloro-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine is a drug-like molecule.
| MolName | 1-(4-chloro-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine |
| MolecularFormula | C19H20N3O4ClS |
| Smiles | [O-][N+](c(cc(cc1)S(N2CCN(C/C=C/c3ccccc3)CC2)(=O)=O)c1Cl)=O |
| InChI | InChI=1S/C19H20ClN3O4S/c20-18-9-8-17(15-19(18)23(24)25)28(26,27)22-13-11-21(12-14-22)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2 |
| InChIK | QZSBHWHBVJTXLZ-UHFFFAOYSA-N |
| TotalMolweight | 421.904 |
| Molweight | 421.904 |
| MonoisotopicMass | 421.086304 |
| CLogP | 1.749 |
| CLogS | -3.36 |
| H Acceptors | 7 |
| TotalSurfaceArea | 303.09 |
| Relative PSA | 0.21809 |
| PolarSurfaceArea | 94.82 |
| Druglikeness | -3.4991 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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