2-(2-methylsulfonylethyl)-1-propyl-3,4-dihydro-1H-isoquinoline

C15H23NO2S — CID 75371689

IUPAC2-(2-methylsulfonylethyl)-1-propyl-3,4-dihydro-1H-isoquinoline
SMILESCCCC1c2ccccc2CCN1CCS(C)(=O)=O
InChIInChI=1S/C15H23NO2S/c1-3-6-15-14-8-5-4-7-13(14)9-10-16(15)11-12-19(2,17)18/h4-5,7-8,15H,3,6,9-12H2,1-2H3
InChIKeyICYSDHKXFGLBJE-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.43
Rot. Bonds5

About 2-(2-methylsulfonylethyl)-1-propyl-3,4-dihydro-1H-isoquinoline

2-(2-methylsulfonylethyl)-1-propyl-3,4-dihydro-1H-isoquinoline (PubChem CID 75371689) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 2-(2-methylsulfonylethyl)-1-propyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(2-methylsulfonylethyl)-1-propyl-3,4-dihydro-1H-isoquinoline
PubChem CID75371689
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name2-(2-methylsulfonylethyl)-1-propyl-3,4-dihydro-1H-isoquinoline
SMILESCCCC1c2ccccc2CCN1CCS(C)(=O)=O
InChIInChI=1S/C15H23NO2S/c1-3-6-15-14-8-5-4-7-13(14)9-10-16(15)11-12-19(2,17)18/h4-5,7-8,15H,3,6,9-12H2,1-2H3
InChIKeyICYSDHKXFGLBJE-UHFFFAOYSA-N
XLogP2.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylethyl)-1-propyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(2-methylsulfonylethyl)-1-propyl-3,4-dihydro-1H-isoquinoline (CID 75371689) is 2-(2-methylsulfonylethyl)-1-propyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(2-methylsulfonylethyl)-1-propyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(2-methylsulfonylethyl)-1-propyl-3,4-dihydro-1H-isoquinoline is CCCC1c2ccccc2CCN1CCS(C)(=O)=O.
What is the InChIKey of 2-(2-methylsulfonylethyl)-1-propyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is ICYSDHKXFGLBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-3-6-15-14-8-5-4-7-13(14)9-10-16(15)11-12-19(2,17)18/h4-5,7-8,15H,3,6,9-12H2,1-2H3.
What are the key properties of 2-(2-methylsulfonylethyl)-1-propyl-3,4-dihydro-1H-isoquinoline?
2-(2-methylsulfonylethyl)-1-propyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 281.42 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylethyl)-1-propyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 75371689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).