Basic information
- CAS
681837-85-4- Standard SMILES
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1C- InChIKey
MGCSTDGTPUQDTK-UHFFFAOYSA-N- Molecular formula
- C17H20N2O4S
- Average molar mass
- 348.4 g/mol
- Monoisotopic mass
- 348.1143783
Names & identifiers
- Preferred name
- 1-[(3,4-Dimethylphenyl)sulfonyl]-4-(2-furoyl)piperazine
- IUPAC
- [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
- English name
- 1-[(3,4-dimethylphenyl)sulfonyl]-4-(2-furoyl)piperazine
- Molecular formula
- C17H20N2O4S
- Molecular weight
- 348.42
Names & synonyms
1-[(3,4-dimethylphenyl)sulfonyl]-4-(2-furoyl)piperazine681837-85-4[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone[4-(3,4-Dimethylbenzene-1-sulfonyl)piperazin-1-yl](furan-2-yl)methanoneMGCSTDGTPUQDTK-UHFFFAOYSA-NMLS001198196CHEMBL1547947DTXSID201329504HMS2868P12STK771693AKOS001320424UPCMLD0ENAT5719144:001
Show more names
Methanone, [4-[(3,4-dimethylphenyl)sulfonyl]-1-piperazinyl]-2-furanyl-
SMR000559272ST4082877AP-263/43241349Z295418704-[(3,4-dimethylphenyl)sulfonyl]piperazinyl 2-furyl ketone[4-(3,4-Dimethylbenzenesulfonyl)piperazin-1-yl](furan-2-yl)methanone{4-[(3,4-dimethylphenyl)sulfonyl]piperazin-1-yl}(furan-2-yl)methanone
Database identifiers
- CAS
681837-85-4- PubChem CID
- 712595
- DTXSID
DTXSID201329504- ChEMBL
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 79.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 551
Experimental & physicochemical properties
Solubility46 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 536.2 · 536.2±60.0 °C(Predicted)
- Density
- 1.299 · 1.299±0.06 g/cm3(Predicted)
- pka
- -1.84 · -1.84±0.70(Predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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