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

C18H19NO6S — CID 2793589

IUPAC2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1OC
InChIInChI=1S/C18H19NO6S/c1-24-16-8-7-14(10-17(16)25-2)26(22,23)19-11-13-6-4-3-5-12(13)9-15(19)18(20)21/h3-8,10,15H,9,11H2,1-2H3,(H,20,21)
InChIKeyDSSBZDRSBRHOPJ-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.90
Rot. Bonds5

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

2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 2793589) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID2793589
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1OC
InChIInChI=1S/C18H19NO6S/c1-24-16-8-7-14(10-17(16)25-2)26(22,23)19-11-13-6-4-3-5-12(13)9-15(19)18(20)21/h3-8,10,15H,9,11H2,1-2H3,(H,20,21)
InChIKeyDSSBZDRSBRHOPJ-UHFFFAOYSA-N
XLogP1.90
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 2793589) is 2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is DSSBZDRSBRHOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-24-16-8-7-14(10-17(16)25-2)26(22,23)19-11-13-6-4-3-5-12(13)9-15(19)18(20)21/h3-8,10,15H,9,11H2,1-2H3,(H,20,21).
What are the key properties of 2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 377.42 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 2793589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).