| Canonical Smiles | C1CN(CCN1)S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-] |
|---|---|
| IUPAC Name | 1-(2-nitrophenyl)sulfonylpiperazine |
| InChIKey | DBCUQKKNQBCTBB-UHFFFAOYSA-N |
| INCHI | 1S/C10H13N3O4S/c14-13(15)9-3-1-2-4-10(9)18(16,17)12-7-5-11-6-8-12/h1-4,11H,5-8H2 |
| Isomeric SMILES | C1CN(CCN1)S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-] |
| PubChem CID | 746514 |
| Molecular Weight | 271.3 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzenesulfonamides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzenesulfonamides |
| Alternative Parents | Nitrobenzenes Benzenesulfonyl compounds Nitroaromatic compounds Piperazines Organosulfonamides Sulfonyls Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzenesulfonamide - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - C-nitro compound - Organic nitro compound - Secondary aliphatic amine - Organic oxoazanium - Secondary amine - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. |
| External Descriptors | Not available |
| Melt Point(°C) | 146-148° |
|---|---|
| Molecular Weight | 271.300 g/mol |
| XLogP3 | 0.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Exact Mass | 271.063 Da |
| Monoisotopic Mass | 271.063 Da |
| Topological Polar Surface Area | 104.000 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 394.000 |
| 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 |
