5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzenesulfonamide
Formula:C19H22N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzenesulfonamide is a drug-like molecule.
| MolName | 5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzenesulfonamide |
| MolecularFormula | C19H22N4O4S |
| Smiles | NS(c(cc(cc1)[N+]([O-])=O)c1N1CCN(C/C=C/c2ccccc2)CC1)(=O)=O |
| InChI | InChI=1S/C19H22N4O4S/c20-28(26,27)19-15-17(23(24)25)8-9-18(19)22-13-11-21(12-14-22)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2,(H2,20,26,27) |
| InChIK | UFOCMMGUUOGWSC-UHFFFAOYSA-N |
| TotalMolweight | 402.474 |
| Molweight | 402.474 |
| MonoisotopicMass | 402.136176 |
| CLogP | 0.5332 |
| CLogS | -3.42 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 296.19 |
| Relative PSA | 0.27472 |
| PolarSurfaceArea | 120.84 |
| Druglikeness | -0.79163 |
| 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 | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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