2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C15H20FNO2S — CID 43404978

IUPAC2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC2CCCCC2C1
InChIInChI=1S/C15H20FNO2S/c16-14-5-7-15(8-6-14)20(18,19)17-10-9-12-3-1-2-4-13(12)11-17/h5-8,12-13H,1-4,9-11H2
InChIKeyIMAOXBFCLYFVOO-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.03
Rot. Bonds2

About 2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 43404978) has the molecular formula C15H20FNO2S and a molecular weight of 297.39 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID43404978
Molecular FormulaC15H20FNO2S
Molecular Weight297.39 g/mol
Exact Mass297.12
IUPAC Name2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC2CCCCC2C1
InChIInChI=1S/C15H20FNO2S/c16-14-5-7-15(8-6-14)20(18,19)17-10-9-12-3-1-2-4-13(12)11-17/h5-8,12-13H,1-4,9-11H2
InChIKeyIMAOXBFCLYFVOO-UHFFFAOYSA-N
XLogP3.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 139013801
2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65482385
3-bromo-1-(4-fluorophenyl)sulfonylpyrrolidine
CID 80666772
1-(4-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 62067673
1-(4-fluorophenyl)sulfonyl-4-piperidin-1-ium-4-ylpiperidine
CID 7175888
1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine
CID 61224457
1-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]piperidine
CID 63169006
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoroaniline
CID 60986308
(3aR,7aS)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one
CID 52936856
(1R,5R)-3-(4-fluorophenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
CID 98137723
5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
CID 11933540
1-(4-fluorophenyl)sulfonyl-3-methoxypyrrolidine
CID 108781060

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 43404978) is 2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is O=S(=O)(c1ccc(F)cc1)N1CCC2CCCCC2C1.
What is the InChIKey of 2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is IMAOXBFCLYFVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c16-14-5-7-15(8-6-14)20(18,19)17-10-9-12-3-1-2-4-13(12)11-17/h5-8,12-13H,1-4,9-11H2.
What are the key properties of 2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 297.39 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 43404978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).