2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid

C17H16FNO4S — CID 24863692

IUPAC2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid
SMILESO=C(O)Cc1cccc2c1CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C17H16FNO4S/c18-14-4-6-15(7-5-14)24(22,23)19-9-8-16-12(10-17(20)21)2-1-3-13(16)11-19/h1-7H,8-11H2,(H,20,21)
InChIKeyJBXBXHXSWLWXLA-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.20
Rot. Bonds4

About 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid

2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid (PubChem CID 24863692) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid
PubChem CID24863692
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Name2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid
SMILESO=C(O)Cc1cccc2c1CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C17H16FNO4S/c18-14-4-6-15(7-5-14)24(22,23)19-9-8-16-12(10-17(20)21)2-1-3-13(16)11-19/h1-7H,8-11H2,(H,20,21)
InChIKeyJBXBXHXSWLWXLA-UHFFFAOYSA-N
XLogP2.20
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid
CID 712934
2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid
CID 444698
(3R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 705446
2-[2-(Benzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 2793644
2-[2-(4-Methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 5102479
Isoquinoline-3-carboxylic acid, 2-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydro-, methyl ester
CID 3154198
4-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoic acid
CID 863775
2-[(3R)-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoacetic acid
CID 44300231
2-[1,1-Dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-1lambda6,2-benzothiazin-4-yl]acetic acid
CID 57395821
3-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71453569
3-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71460748
3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71462465

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid (CID 24863692) is 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid is O=C(O)Cc1cccc2c1CCN(S(=O)(=O)c1ccc(F)cc1)C2.
What is the InChIKey of 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid?
The InChIKey is JBXBXHXSWLWXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4S/c18-14-4-6-15(7-5-14)24(22,23)19-9-8-16-12(10-17(20)21)2-1-3-13(16)11-19/h1-7H,8-11H2,(H,20,21).
What are the key properties of 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid?
2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid has a molecular weight of 349.38 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid is sourced from PubChem (CID 24863692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).