Basic information
- CAS
496015-65-7- Standard SMILES
COc1ccc(OC)c(S(=O)(=O)N2CCc3ccccc3C2)c1- InChIKey
AZCPRJDYCCYCAD-UHFFFAOYSA-N- Molecular formula
- C17H19NO4S
- Average molar mass
- 333.4 g/mol
- Monoisotopic mass
- 333.10347926
Names & identifiers
- Preferred name
- 2-[(2,5-Dimethoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
- IUPAC
- 2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
Names & synonyms
496015-65-72-[(2,5-dimethoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolineF1249-02592-(2,5-dimethoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline2-((2,5-dimethoxyphenyl)sulfonyl)-1,2,3,4-tetrahydroisoquinolineCambridge id 7299581Oprea1_328724Oprea1_503753MLS001211629IFLab1_005130SCHEMBL6449603
Show more names
CHEMBL1529104DTXSID901325341HMS1426J04HMS2826E12SMSSF-02651372-(2,5-Dimethoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinolineCCG-26403STK353909
Database identifiers
- CAS
496015-65-7- PubChem CID
- 756352
- DTXSID
DTXSID901325341- ChEMBL
CHEMBL1529104
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 64.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 489
Experimental & physicochemical properties
Solubility22.1 [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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