3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid

C16H14FNO4S — CID 71462465

IUPAC3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(F)cc3C2)c1
InChIInChI=1S/C16H14FNO4S/c17-14-5-4-11-6-7-18(10-13(11)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20)
InChIKeyJYRURBCJYCFKJT-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.27
Rot. Bonds3

About 3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid

3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (PubChem CID 71462465) has the molecular formula C16H14FNO4S and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
PubChem CID71462465
Molecular FormulaC16H14FNO4S
Molecular Weight335.36 g/mol
Exact Mass335.06
IUPAC Name3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(F)cc3C2)c1
InChIInChI=1S/C16H14FNO4S/c17-14-5-4-11-6-7-18(10-13(11)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20)
InChIKeyJYRURBCJYCFKJT-UHFFFAOYSA-N
XLogP2.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 109064983
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 4801192
2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82177450
2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 983821
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-diethylbenzamide
CID 17418791
1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone
CID 110726151
[3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 3574078
[2-(tert-butylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2553399
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68580086
3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930795
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide
CID 16930802

Frequently Asked Questions

What is the IUPAC name of 3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The IUPAC name of 3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (CID 71462465) is 3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The canonical SMILES for 3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(F)cc3C2)c1.
What is the InChIKey of 3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The InChIKey is JYRURBCJYCFKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4S/c17-14-5-4-11-6-7-18(10-13(11)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20).
What are the key properties of 3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 71462465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).