2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C17H17NO4S — CID 121365651

IUPAC2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCc3cc(C(=O)O)ccc3C2)cc1
InChIInChI=1S/C17H17NO4S/c1-12-2-6-16(7-3-12)23(21,22)18-9-8-13-10-14(17(19)20)4-5-15(13)11-18/h2-7,10H,8-9,11H2,1H3,(H,19,20)
InChIKeySWCAYZPJVKRAQW-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.44
Rot. Bonds3

About 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 121365651) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID121365651
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCc3cc(C(=O)O)ccc3C2)cc1
InChIInChI=1S/C17H17NO4S/c1-12-2-6-16(7-3-12)23(21,22)18-9-8-13-10-14(17(19)20)4-5-15(13)11-18/h2-7,10H,8-9,11H2,1H3,(H,19,20)
InChIKeySWCAYZPJVKRAQW-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 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic 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
4-((4-Tert-butylbenzenesulfonamido)methyl)benzoic acid
CID 773537
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-{[4-Benzylpiperidyl]sulfonyl}benzoic acid
CID 2050040
2-(4-acetylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic Acid
CID 4869828
4-[4-(4-Methyl-benzoyl)-piperidine-1-sulfonyl]-benzoic acid
CID 6487030
N-(3-Carboxybenzyl)(4-sulphonamidephenyl)ethanamine
CID 44221746
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 121365651) is 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)O)ccc3C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is SWCAYZPJVKRAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12-2-6-16(7-3-12)23(21,22)18-9-8-13-10-14(17(19)20)4-5-15(13)11-18/h2-7,10H,8-9,11H2,1H3,(H,19,20).
What are the key properties of 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic 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 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 121365651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).