N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]-4-chlorobenzenesulfonamide
Formula:C21H15N2O2ClS2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]-4-chlorobenzenesulfonamide is a drug-like molecule.
| MolName | N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]-4-chlorobenzenesulfonamide |
| MolecularFormula | C21H15N2O2ClS2 |
| Smiles | O=S(c(cc1)ccc1Cl)(Nc1ccc(/C=C/c2nc(cccc3)c3s2)cc1)=O |
| InChI | InChI=1S/C21H15ClN2O2S2/c22-16-8-12-18(13-9-16)28(25,26)24-17-10-5-15(6-11-17)7-14-21-23-19-3-1-2-4-20(19)27-21/h1-14,24H |
| InChIK | CZSYJWGANAEJRY-UHFFFAOYSA-N |
| TotalMolweight | 426.947 |
| Molweight | 426.947 |
| MonoisotopicMass | 426.026345 |
| CLogP | 4.7789 |
| CLogS | -6.085 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 304.04 |
| Relative PSA | 0.23474 |
| PolarSurfaceArea | 95.68 |
| Druglikeness | 3.3307 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]-4-chlorobenzenesulfonamide | 2 - N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]-4-chlorobenzenesulfonamide
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