4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzenesulfonamide
Formula:C19H24N3O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzenesulfonamide is a drug-like molecule.
| MolName | 4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzenesulfonamide |
| MolecularFormula | C19H24N3O4S2 |
| Smiles | NS(c(cc1)ccc1S(N1CC[NH+](C/C=C/c2ccccc2)CC1)(=O)=O)(=O)=O |
| InChI | InChI=1S/C19H23N3O4S2/c20-27(23,24)18-8-10-19(11-9-18)28(25,26)22-15-13-21(14-16-22)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2,(H2,20,23,24)/p+1 |
| InChIK | YWYGBNCYZXXPMO-UHFFFAOYSA-O |
| TotalMolweight | 422.549 |
| Molweight | 422.549 |
| MonoisotopicMass | 422.120822 |
| CLogP | -0.3546 |
| CLogS | -2.063 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 315.14 |
| Relative PSA | 0.29692 |
| PolarSurfaceArea | 118.74 |
| Druglikeness | 2.505 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64286 |
| 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 | 8 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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