1-(4-Chloro-benzenesulfonyl)-4-pyridin-3-ylmethyl-piperazine
Basic information
- CAS
123828-72-8- Standard SMILES
O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2cccnc2)CC1- InChIKey
CCJNIPXRLOQHAT-UHFFFAOYSA-N- Molecular formula
- C16H18ClN3O2S
- Average molar mass
- 351.9 g/mol
- Monoisotopic mass
- 351.0808257
Names & identifiers
- Preferred name
- 1-(4-Chloro-benzenesulfonyl)-4-pyridin-3-ylmethyl-piperazine
- IUPAC
- 1-(4-chlorophenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazine
Names & synonyms
123828-72-81-(4-Chloro-benzenesulfonyl)-4-pyridin-3-ylmethyl-piperazine1-(4-chlorophenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazineF0920-1070CBMicro_038591Oprea1_053080Oprea1_653855MLS001221356CHEMBL1374281CCJNIPXRLOQHAT-UHFFFAOYSA-NDTXSID001332458HMS2888M19
Show more names
SMSSF-02733561-((4-chlorophenyl)sulfonyl)-4-(pyridin-3-ylmethyl)piperazineCCG-18308AKOS000553179SMR000611388BIM-0038588.P001SR-01000460481SR-01000460481-1
Database identifiers
- CAS
123828-72-8- PubChem CID
- 600536
- DTXSID
DTXSID001332458- ChEMBL
CHEMBL1374281
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 61.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 466
Experimental & physicochemical properties
Solubility49.4 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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