2-Chlorobenzenesulfonic acid 3-[2-[N-(tert-butoxycarbonyl)piperazin-4-yl]ethoxy]phenyl ester
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Basic information
- Standard SMILES
CC(C)(C)OC(=O)N1CCN(CCOc2cccc(OS(=O)(=O)c3ccccc3Cl)c2)CC1- InChIKey
QTVDWNKEBCAACF-UHFFFAOYSA-N- Molecular formula
- C23H29ClN2O6S
- Average molar mass
- 497 g/mol
- Monoisotopic mass
- 496.1434855
Names & identifiers
- Preferred name
- 2-Chlorobenzenesulfonic acid 3-[2-[N-(tert-butoxycarbonyl)piperazin-4-yl]ethoxy]phenyl ester
- IUPAC
- tert-butyl 4-[2-[3-(2-chlorophenyl)sulfonyloxyphenoxy]ethyl]piperazine-1-carboxylate
Names & synonyms
SCHEMBL7608163QTVDWNKEBCAACF-UHFFFAOYSA-N2-Chlorobenzenesulfonic acid 3-[2-[N-(tert-butoxycarbonyl)piperazin-4-yl]ethoxy]phenyl ester
Database identifiers
- PubChem CID
- 54246797
Properties
Computed structural propertiesFilling in
- XLogP
- 4.3
- Topological polar surface area
- 93.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 730
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Related reactions
1 records
Compound notes
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