4-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid

C17H16FNO4S — CID 167855531

IUPAC4-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESCc1cc(F)cc2c1CN(S(=O)(=O)c1ccc(C(=O)O)cc1)CC2
InChIInChI=1S/C17H16FNO4S/c1-11-8-14(18)9-13-6-7-19(10-16(11)13)24(22,23)15-4-2-12(3-5-15)17(20)21/h2-5,8-9H,6-7,10H2,1H3,(H,20,21)
InChIKeyUBAAUEARCJQFIG-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.58
Rot. Bonds3

About 4-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid

4-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (PubChem CID 167855531) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is 4-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
PubChem CID167855531
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Name4-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESCc1cc(F)cc2c1CN(S(=O)(=O)c1ccc(C(=O)O)cc1)CC2
InChIInChI=1S/C17H16FNO4S/c1-11-8-14(18)9-13-6-7-19(10-16(11)13)24(22,23)15-4-2-12(3-5-15)17(20)21/h2-5,8-9H,6-7,10H2,1H3,(H,20,21)
InChIKeyUBAAUEARCJQFIG-UHFFFAOYSA-N
XLogP2.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid with MolForge

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Related Compounds

3-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid
CID 712934
4-(dibenzylsulfamoyl)benzoic Acid
CID 4552362
2-[4-(1,3-Dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]-5-fluorobenzoic acid
CID 118710197
2-Methyl-5-(piperidine-1-sulfonyl)benzoic acid
CID 871222
4-(Benzyl(methyl)sulfamoyl)benzoic acid
CID 2049578
4-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoic acid
CID 863775
4-[Cyclohexyl-(4-fluoro-benzyl)-sulfamoyl]-benzoic acid
CID 1169529
4-{[4-Benzylpiperidyl]sulfonyl}benzoic acid
CID 2050040
2-(4-acetylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic Acid
CID 4869828
(2S,6R)-6-(2-fluorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102605
N-(3-Carboxybenzyl)(4-sulphonamidephenyl)ethanamine
CID 44221746
3-[(7-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71449919

Frequently Asked Questions

What is the IUPAC name of 4-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The IUPAC name of 4-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (CID 167855531) is 4-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 4-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The canonical SMILES for 4-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is Cc1cc(F)cc2c1CN(S(=O)(=O)c1ccc(C(=O)O)cc1)CC2.
What is the InChIKey of 4-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The InChIKey is UBAAUEARCJQFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4S/c1-11-8-14(18)9-13-6-7-19(10-16(11)13)24(22,23)15-4-2-12(3-5-15)17(20)21/h2-5,8-9H,6-7,10H2,1H3,(H,20,21).
What are the key properties of 4-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
4-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid has a molecular weight of 349.38 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 167855531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).