| Canonical Smiles | CC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2 |
|---|---|
| IUPAC Name | 1-(4-methylphenyl)sulfonylpiperidine |
| InChIKey | IGWGXOHABPCPHZ-UHFFFAOYSA-N |
| INCHI | 1S/C12H17NO2S/c1-11-5-7-12(8-6-11)16(14,15)13-9-3-2-4-10-13/h5-8H,2-4,9-10H2,1H3 |
| Isomeric SMILES | CC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2 |
| PubChem CID | 78431 |
| Molecular Weight | 239.34 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Toluenes |
| Intermediate Tree Nodes | Tosyl compounds - P-toluenesulfonamides |
| Direct Parent | N,N-disubstituted p-toluenesulfonamides |
| Alternative Parents | Benzenesulfonamides Benzenesulfonyl compounds Piperidines Organosulfonamides Sulfonyls Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | N,n-disubstituted p-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Piperidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted. |
| External Descriptors | Not available |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Molecular Weight | 239.340 g/mol |
|---|---|
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 239.098 Da |
| Monoisotopic Mass | 239.098 Da |
| Topological Polar Surface Area | 45.800 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 306.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
