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

C17H17NO4S — CID 71460748

IUPAC3-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESCc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIInChI=1S/C17H17NO4S/c1-12-5-6-13-7-8-18(11-15(13)9-12)23(21,22)16-4-2-3-14(10-16)17(19)20/h2-6,9-10H,7-8,11H2,1H3,(H,19,20)
InChIKeyOLWOCZFUTMSJAT-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.44
Rot. Bonds3

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

3-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (PubChem CID 71460748) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
PubChem CID71460748
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name3-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESCc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIInChI=1S/C17H17NO4S/c1-12-5-6-13-7-8-18(11-15(13)9-12)23(21,22)16-4-2-3-14(10-16)17(19)20/h2-6,9-10H,7-8,11H2,1H3,(H,19,20)
InChIKeyOLWOCZFUTMSJAT-UHFFFAOYSA-N
XLogP2.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid
CID 712934
4-(dibenzylsulfamoyl)benzoic Acid
CID 4552362
2-Methyl-5-(piperidine-1-sulfonyl)benzoic acid
CID 871222
3-(1,3-Dihydro-isoindole-2-sulfonyl)-benzoic acid
CID 651438
4-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoic acid
CID 863775
4-{[4-Benzylpiperidyl]sulfonyl}benzoic acid
CID 2050040
3-[Benzyl(methyl)sulfamoyl]benzoic acid
CID 2422970
4-[4-(4-Methyl-benzoyl)-piperidine-1-sulfonyl]-benzoic acid
CID 6487030
3-[(7-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71449919
3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71449920
3-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71449921
3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71451742

Frequently Asked Questions

What is the IUPAC name of 3-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The IUPAC name of 3-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (CID 71460748) is 3-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 3-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The canonical SMILES for 3-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is Cc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2.
What is the InChIKey of 3-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The InChIKey is OLWOCZFUTMSJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12-5-6-13-7-8-18(11-15(13)9-12)23(21,22)16-4-2-3-14(10-16)17(19)20/h2-6,9-10H,7-8,11H2,1H3,(H,19,20).
What are the key properties of 3-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
3-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid has a molecular weight of 331.39 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 71460748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).