2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline

C11H15NO2S — CID 896528

IUPAC2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCCS(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C11H15NO2S/c1-2-15(13,14)12-8-7-10-5-3-4-6-11(10)9-12/h3-6H,2,7-9H2,1H3
InChIKeyKGEJNOKRQODGQH-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.39
Rot. Bonds2

About 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline

2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 896528) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID896528
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCCS(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C11H15NO2S/c1-2-15(13,14)12-8-7-10-5-3-4-6-11(10)9-12/h3-6H,2,7-9H2,1H3
InChIKeyKGEJNOKRQODGQH-UHFFFAOYSA-N
XLogP1.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 28704624
6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)hexan-1-amine
CID 67015451
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926546
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride
CID 55154595
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzenesulfonamide
CID 16926534
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate
CID 46778180
N-[(2R)-1-aminopropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 104873267
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethylsulfonylpyrrolidin-3-ol
CID 124964703
N-butyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 61448473
1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea
CID 134112214
N-[(2S)-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 30747014
N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 10891526

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 896528) is 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline is CCS(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is KGEJNOKRQODGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-2-15(13,14)12-8-7-10-5-3-4-6-11(10)9-12/h3-6H,2,7-9H2,1H3.
What are the key properties of 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline?
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 225.31 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 896528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).