4-(methylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline

C11H15NO2S — CID 115104290

IUPAC4-(methylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCS(=O)(=O)CC1CNCc2ccccc21
InChIInChI=1S/C11H15NO2S/c1-15(13,14)8-10-7-12-6-9-4-2-3-5-11(9)10/h2-5,10,12H,6-8H2,1H3
InChIKeyAZBLGQYTSNZZAW-UHFFFAOYSA-N
MW225.31 g/mol
LogP0.92
Rot. Bonds2

About 4-(methylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline

4-(methylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 115104290) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID115104290
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name4-(methylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCS(=O)(=O)CC1CNCc2ccccc21
InChIInChI=1S/C11H15NO2S/c1-15(13,14)8-10-7-12-6-9-4-2-3-5-11(9)10/h2-5,10,12H,6-8H2,1H3
InChIKeyAZBLGQYTSNZZAW-UHFFFAOYSA-N
XLogP0.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104292
N,N-dimethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanamine
CID 64989430
3-(methylsulfonylmethyl)-2,3-dihydro-1H-indole
CID 115104033
methyl 2-(1,2,3,4-tetrahydroisoquinolin-4-yl)acetate
CID 91844783
4-[(4-ethylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 104505031
2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)propan-2-amine
CID 65262461
5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 66614248
3-(1,2,3,4-tetrahydroisoquinolin-4-yl)propan-1-ol
CID 115105105
4-[(3,5-dimethylcyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 104505025
N-methyl-N-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)propan-1-amine
CID 65262509
4-[(2-methylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 104505002
N-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)cyclopropanamine
CID 65262510

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 4-(methylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline (CID 115104290) is 4-(methylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 4-(methylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 4-(methylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline is CS(=O)(=O)CC1CNCc2ccccc21.
What is the InChIKey of 4-(methylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is AZBLGQYTSNZZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-15(13,14)8-10-7-12-6-9-4-2-3-5-11(9)10/h2-5,10,12H,6-8H2,1H3.
What are the key properties of 4-(methylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline?
4-(methylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 225.31 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 115104290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).