(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)benzenecarboximidoyl chloride
Formula:C15H12NO4ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)benzenecarboximidoyl chloride is a drug-like molecule.
| MolName | (E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)benzenecarboximidoyl chloride |
| MolecularFormula | C15H12NO4ClS |
| Smiles | O=S(c(cc1)cc2c1OCCO2)(/N=C(\c1ccccc1)/Cl)=O |
| InChI | InChI=1S/C15H12ClNO4S/c16-15(11-4-2-1-3-5-11)17-22(18,19)12-6-7-13-14(10-12)21-9-8-20-13/h1-7,10H,8-9H2 |
| InChIK | IHVBYDJTUSGCBT-UHFFFAOYSA-N |
| TotalMolweight | 337.782 |
| Molweight | 337.782 |
| MonoisotopicMass | 337.017556 |
| CLogP | 2.7642 |
| CLogS | -4.236 |
| H Acceptors | 5 |
| TotalSurfaceArea | 234.01 |
| Relative PSA | 0.25678 |
| PolarSurfaceArea | 73.34 |
| Druglikeness | -8.7787 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-halogenide type; allyl/benzyl chloride |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 3 |
| BasicNitrogens | 1 |
| StereoCon |
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