3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid

C16H15NO4S — CID 712934

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C16H15NO4S/c18-16(19)13-6-3-7-15(10-13)22(20,21)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10H,8-9,11H2,(H,18,19)
InChIKeyZGVIUMKHTXKKOX-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.13
Rot. Bonds3

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid (PubChem CID 712934) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid
PubChem CID712934
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C16H15NO4S/c18-16(19)13-6-3-7-15(10-13)22(20,21)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10H,8-9,11H2,(H,18,19)
InChIKeyZGVIUMKHTXKKOX-UHFFFAOYSA-N
XLogP2.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2315499
4-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2318939
4-(dibenzylsulfamoyl)benzoic Acid
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3-[(4-Methylpiperidin-1-YL)sulfonyl]benzoic acid
CID 2842864
2-Fluoro-5-(piperidine-1-sulfonyl)benzoic acid
CID 3245251
4-(Piperidine-1-sulfonyl)benzoic acid
CID 746555
3-(Piperidine-1-sulfonyl)benzoic acid
CID 767889
2-Methyl-5-(piperidine-1-sulfonyl)benzoic acid
CID 871222
4-(Benzyl(methyl)sulfamoyl)benzoic acid
CID 2049578
2-(Piperidine-1-sulfonyl)benzoic acid
CID 2110815
3-(1,3-Dihydro-isoindole-2-sulfonyl)-benzoic acid
CID 651438
4-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoic acid
CID 863775

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid (CID 712934) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid?
The InChIKey is ZGVIUMKHTXKKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c18-16(19)13-6-3-7-15(10-13)22(20,21)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10H,8-9,11H2,(H,18,19).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid has a molecular weight of 317.37 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid is sourced from PubChem (CID 712934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).