3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzamide
Formula:C19H20N4O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzamide is a drug-like molecule.
| MolName | 3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzamide |
| MolecularFormula | C19H20N4O5S |
| Smiles | NC(c(cc1)cc([N+]([O-])=O)c1N(CC1)CCN1S(/C=C/c1ccccc1)(=O)=O)=O |
| InChI | InChI=1S/C19H20N4O5S/c20-19(24)16-6-7-17(18(14-16)23(25)26)21-9-11-22(12-10-21)29(27,28)13-8-15-4-2-1-3-5-15/h1-8,13-14H,9-12H2,(H2,20,24) |
| InChIK | DHGDUWPXSQNNRV-UHFFFAOYSA-N |
| TotalMolweight | 416.457 |
| Molweight | 416.457 |
| MonoisotopicMass | 416.115441 |
| CLogP | 0.9986 |
| CLogS | -4.148 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 300.18 |
| Relative PSA | 0.31451 |
| PolarSurfaceArea | 137.91 |
| Druglikeness | -3.6512 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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