2-ethylsulfonyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline

C17H18FNO2S — CID 110661445

IUPAC2-ethylsulfonyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline
SMILESCCS(=O)(=O)N1CCc2ccccc2C1c1cccc(F)c1
InChIInChI=1S/C17H18FNO2S/c1-2-22(20,21)19-11-10-13-6-3-4-9-16(13)17(19)14-7-5-8-15(18)12-14/h3-9,12,17H,2,10-11H2,1H3
InChIKeyAABFGQRKQUBBMA-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.12
Rot. Bonds3

About 2-ethylsulfonyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline

2-ethylsulfonyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 110661445) has the molecular formula C17H18FNO2S and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-ethylsulfonyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-ethylsulfonyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID110661445
Molecular FormulaC17H18FNO2S
Molecular Weight319.40 g/mol
Exact Mass319.10
IUPAC Name2-ethylsulfonyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline
SMILESCCS(=O)(=O)N1CCc2ccccc2C1c1cccc(F)c1
InChIInChI=1S/C17H18FNO2S/c1-2-22(20,21)19-11-10-13-6-3-4-9-16(13)17(19)14-7-5-8-15(18)12-14/h3-9,12,17H,2,10-11H2,1H3
InChIKeyAABFGQRKQUBBMA-UHFFFAOYSA-N
XLogP3.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine
CID 113369044
(1R)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
CID 25258653
(2R)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
CID 93072811
(2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
CID 93072812
2-(4-fluoro-2-methylphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
CID 110400673
2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
CID 110400681
1-(3-fluorophenyl)-6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 13467513
2-(2-chlorophenoxy)-1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 141396351
1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone
CID 59396673
1-(2-fluorophenyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 110288949
(1S)-2-(5-methylthiophen-2-yl)sulfonyl-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 146096119
N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076203

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-ethylsulfonyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline (CID 110661445) is 2-ethylsulfonyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-ethylsulfonyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-ethylsulfonyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline is CCS(=O)(=O)N1CCc2ccccc2C1c1cccc(F)c1.
What is the InChIKey of 2-ethylsulfonyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is AABFGQRKQUBBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2S/c1-2-22(20,21)19-11-10-13-6-3-4-9-16(13)17(19)14-7-5-8-15(18)12-14/h3-9,12,17H,2,10-11H2,1H3.
What are the key properties of 2-ethylsulfonyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline?
2-ethylsulfonyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 319.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110661445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).