3-[[2-(2-isoquinolin-4-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;trihydrofluoride

C21H23F3N2O6S — CID 160734436

IUPAC3-[[2-(2-isoquinolin-4-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;trihydrofluoride
SMILESF.F.F.O=CC(CC(=O)O)NS(=O)(=O)c1ccccc1OCCc1cncc2ccccc12
InChIInChI=1S/C21H20N2O6S.3FH/c24-14-17(11-21(25)26)23-30(27,28)20-8-4-3-7-19(20)29-10-9-16-13-22-12-15-5-1-2-6-18(15)16;;;/h1-8,12-14,17,23H,9-11H2,(H,25,26);3*1H
InChIKeyQDCYBBOGSZKUOK-UHFFFAOYSA-N
MW488.48 g/mol
LogP2.63
Rot. Bonds10

About 3-[[2-(2-isoquinolin-4-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;trihydrofluoride

3-[[2-(2-isoquinolin-4-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;trihydrofluoride (PubChem CID 160734436) has the molecular formula C21H23F3N2O6S and a molecular weight of 488.48 g/mol. Its IUPAC name is 3-[[2-(2-isoquinolin-4-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;trihydrofluoride.

Molecular Properties

Compound Name3-[[2-(2-isoquinolin-4-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;trihydrofluoride
PubChem CID160734436
Molecular FormulaC21H23F3N2O6S
Molecular Weight488.48 g/mol
Exact Mass488.12
IUPAC Name3-[[2-(2-isoquinolin-4-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;trihydrofluoride
SMILESF.F.F.O=CC(CC(=O)O)NS(=O)(=O)c1ccccc1OCCc1cncc2ccccc12
InChIInChI=1S/C21H20N2O6S.3FH/c24-14-17(11-21(25)26)23-30(27,28)20-8-4-3-7-19(20)29-10-9-16-13-22-12-15-5-1-2-6-18(15)16;;;/h1-8,12-14,17,23H,9-11H2,(H,25,26);3*1H
InChIKeyQDCYBBOGSZKUOK-UHFFFAOYSA-N
XLogP2.63
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-3-[[2-(2-phenylethoxy)phenyl]sulfonylamino]butanoic acid
CID 18705159
(3S)-4-oxo-3-[[2-[2-(2-oxo-1H-quinolin-5-yl)ethoxy]phenyl]sulfonylamino]butanoic acid
CID 87952568
(3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 87952388
3-[[4-(dimethylamino)-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 87952426
3-[[4-carbamoyl-2-(1-naphthalen-1-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 22504147
4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid
CID 18705146
3-[(2-cyclohexyloxyphenyl)sulfonylamino]-4-oxobutanoic acid
CID 18705173
(3S)-4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid
CID 15888286
(3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 87952745
3-[[4-[4-(dimethylamino)butanoylamino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 10187714
3-[[4-(methylcarbamoylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 87952733
(3S)-3-[[2-(4-methylphenyl)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 15888284

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-isoquinolin-4-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;trihydrofluoride?
The IUPAC name of 3-[[2-(2-isoquinolin-4-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;trihydrofluoride (CID 160734436) is 3-[[2-(2-isoquinolin-4-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;trihydrofluoride.
What is the SMILES notation for 3-[[2-(2-isoquinolin-4-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;trihydrofluoride?
The canonical SMILES for 3-[[2-(2-isoquinolin-4-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;trihydrofluoride is F.F.F.O=CC(CC(=O)O)NS(=O)(=O)c1ccccc1OCCc1cncc2ccccc12.
What is the InChIKey of 3-[[2-(2-isoquinolin-4-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;trihydrofluoride?
The InChIKey is QDCYBBOGSZKUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S.3FH/c24-14-17(11-21(25)26)23-30(27,28)20-8-4-3-7-19(20)29-10-9-16-13-22-12-15-5-1-2-6-18(15)16;;;/h1-8,12-14,17,23H,9-11H2,(H,25,26);3*1H.
What are the key properties of 3-[[2-(2-isoquinolin-4-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;trihydrofluoride?
3-[[2-(2-isoquinolin-4-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;trihydrofluoride has a molecular weight of 488.48 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-isoquinolin-4-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;trihydrofluoride is sourced from PubChem (CID 160734436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).