4-amino-N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]pyrimidin-2-yl]benzenesulfonamide
Formula:C19H16N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-amino-N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]pyrimidin-2-yl]benzenesulfonamide is a drug-like molecule.
| MolName | 4-amino-N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]pyrimidin-2-yl]benzenesulfonamide |
| MolecularFormula | C19H16N4O4S |
| Smiles | Nc(cc1)ccc1S(Nc1nc(/C=C/c(cc2)cc3c2OCO3)ccn1)(=O)=O |
| InChI | InChI=1S/C19H16N4O4S/c20-14-3-6-16(7-4-14)28(24,25)23-19-21-10-9-15(22-19)5-1-13-2-8-17-18(11-13)27-12-26-17/h1-11H,12,20H2,(H,21,22,23) |
| InChIK | IMOHLZZIJCEHFM-UHFFFAOYSA-N |
| TotalMolweight | 396.426 |
| Molweight | 396.426 |
| MonoisotopicMass | 396.089226 |
| CLogP | 2.4601 |
| CLogS | -5.163 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 285.62 |
| Relative PSA | 0.34049 |
| PolarSurfaceArea | 124.81 |
| Druglikeness | 3.7226 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 4-amino-N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]pyrimidin-2-yl]benzenesulfonamide | 2 - 4-amino-N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]pyrimidin-2-yl]benzenesulfonamide
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