Ethyl 6-(benzenesulfonyl)-8-propyl-7-azabicyclo[2.2.2]oct-2-ene-7-carboxylate
Basic information
- CAS
83187-87-5- Standard SMILES
CCCC1C2C=CC(C(S(=O)(=O)c3ccccc3)C2)N1C(=O)OCC- InChIKey
XTMIQLJKLWLJME-UHFFFAOYSA-N- Molecular formula
- C19H25NO4S
- Average molar mass
- 363.5 g/mol
- Monoisotopic mass
- 363.15042945
Names & identifiers
- Preferred name
- Ethyl 6-(benzenesulfonyl)-8-propyl-7-azabicyclo[2.2.2]oct-2-ene-7-carboxylate
- IUPAC
- ethyl 7-(benzenesulfonyl)-3-propyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
Names & synonyms
83187-87-5NSC372355ETHYL 6-(BENZENESULFONYL)-8-PROPYL-7-AZABICYCLO[2.2.2]OCT-2-ENE-7-CARBOXYLATEDTXSID30331137NSC-372355ETHYL 7-(BENZENESULFONYL)-3-PROPYL-2-AZABICYCLO[2.2.2]OCT-5-ENE-2-CARBOXYLATE
Database identifiers
- CAS
83187-87-5- PubChem CID
- 435580
- DTXSID
DTXSID30331137
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 603
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Compound notes
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