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

C15H20FNO2S — CID 11926572

IUPAC(4aS,8aS)-2-(2-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESO=S(=O)(c1ccccc1F)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C15H20FNO2S/c16-14-7-3-4-8-15(14)20(18,19)17-10-9-12-5-1-2-6-13(12)11-17/h3-4,7-8,12-13H,1-2,5-6,9-11H2/t12-,13+/m0/s1
InChIKeyYJJZMIBFHKGFAC-QWHCGFSZSA-N
MW297.39 g/mol
LogP3.03
Rot. Bonds2

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

(4aS,8aS)-2-(2-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 11926572) has the molecular formula C15H20FNO2S and a molecular weight of 297.39 g/mol. Its IUPAC name is (4aS,8aS)-2-(2-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name(4aS,8aS)-2-(2-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID11926572
Molecular FormulaC15H20FNO2S
Molecular Weight297.39 g/mol
Exact Mass297.12
IUPAC Name(4aS,8aS)-2-(2-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESO=S(=O)(c1ccccc1F)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C15H20FNO2S/c16-14-7-3-4-8-15(14)20(18,19)17-10-9-12-5-1-2-6-13(12)11-17/h3-4,7-8,12-13H,1-2,5-6,9-11H2/t12-,13+/m0/s1
InChIKeyYJJZMIBFHKGFAC-QWHCGFSZSA-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

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

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Related Compounds

(4aS,8aS)-2-(2,3,4-trifluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926596
1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 78989322
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8690232
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8690224
1-(2-fluorophenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine
CID 51892276
1-cyclopentyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 45369149
1-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)pyrrolidine
CID 64570512
1-(2-fluorophenyl)sulfonyl-3-pyrrolidin-1-ylpiperidine
CID 61046286
2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43404978
2-cyclohexyl-1-(2-fluorophenyl)sulfonylpyrrolidine
CID 61045786
N,N-diethyl-1-(2-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 63169136
3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine
CID 55188405

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-(2-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of (4aS,8aS)-2-(2-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 11926572) is (4aS,8aS)-2-(2-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for (4aS,8aS)-2-(2-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for (4aS,8aS)-2-(2-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is O=S(=O)(c1ccccc1F)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of (4aS,8aS)-2-(2-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is YJJZMIBFHKGFAC-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H20FNO2S/c16-14-7-3-4-8-15(14)20(18,19)17-10-9-12-5-1-2-6-13(12)11-17/h3-4,7-8,12-13H,1-2,5-6,9-11H2/t12-,13+/m0/s1.
What are the key properties of (4aS,8aS)-2-(2-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
(4aS,8aS)-2-(2-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 (4aS,8aS)-2-(2-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 11926572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).