2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoroaniline

C15H21FN2O2S — CID 60986308

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C15H21FN2O2S/c16-13-5-6-14(17)15(9-13)21(19,20)18-8-7-11-3-1-2-4-12(11)10-18/h5-6,9,11-12H,1-4,7-8,10,17H2
InChIKeyLKWJIHXZUPXVER-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.61
Rot. Bonds2

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoroaniline

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoroaniline (PubChem CID 60986308) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoroaniline
PubChem CID60986308
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C15H21FN2O2S/c16-13-5-6-14(17)15(9-13)21(19,20)18-8-7-11-3-1-2-4-12(11)10-18/h5-6,9,11-12H,1-4,7-8,10,17H2
InChIKeyLKWJIHXZUPXVER-UHFFFAOYSA-N
XLogP2.61
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-bromoaniline
CID 60986322
(3R)-1-(2-amino-5-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 94895330
1-(2-amino-5-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677579
2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43404978
(4aS,8aS)-2-(2-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926572
(4aS,8aS)-2-(2,3,4-trifluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926596
2-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline
CID 62205363
4-fluoro-2-(3-propoxypiperidin-1-yl)sulfonylaniline
CID 61170931
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline
CID 93398177
4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542775
4-(3-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 139013801
4-fluoro-2-(2-propylpiperidin-1-yl)sulfonylaniline
CID 83052783

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoroaniline?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoroaniline (CID 60986308) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoroaniline.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoroaniline?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoroaniline is Nc1ccc(F)cc1S(=O)(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoroaniline?
The InChIKey is LKWJIHXZUPXVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c16-13-5-6-14(17)15(9-13)21(19,20)18-8-7-11-3-1-2-4-12(11)10-18/h5-6,9,11-12H,1-4,7-8,10,17H2.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoroaniline?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoroaniline has a molecular weight of 312.41 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoroaniline is sourced from PubChem (CID 60986308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).