(E)-2-(benzenesulfonyl)-3-[2-(4-benzylpiperazin-1-yl)phenyl]prop-2-enenitrile
Formula:C26H25N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(benzenesulfonyl)-3-[2-(4-benzylpiperazin-1-yl)phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(benzenesulfonyl)-3-[2-(4-benzylpiperazin-1-yl)phenyl]prop-2-enenitrile |
| MolecularFormula | C26H25N3O2S |
| Smiles | N#C/C(/S(c1ccccc1)(=O)=O)=C\c(cccc1)c1N1CCN(Cc2ccccc2)CC1 |
| InChI | InChI=1S/C26H25N3O2S/c27-20-25(32(30,31)24-12-5-2-6-13-24)19-23-11-7-8-14-26(23)29-17-15-28(16-18-29)21-22-9-3-1-4-10-22/h1-14,19H,15-18,21H2 |
| InChIK | CJSVTABFSUZUKM-UHFFFAOYSA-N |
| TotalMolweight | 443.57 |
| Molweight | 443.57 |
| MonoisotopicMass | 443.166747 |
| CLogP | 3.606 |
| CLogS | -5.171 |
| H Acceptors | 5 |
| TotalSurfaceArea | 343.68 |
| Relative PSA | 0.14327 |
| PolarSurfaceArea | 72.79 |
| Druglikeness | -5.224 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 7 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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