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

C17H17NO4S — CID 2787219

IUPAC2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1
InChIInChI=1S/C17H17NO4S/c1-12-6-8-15(9-7-12)23(21,22)18-11-14-5-3-2-4-13(14)10-16(18)17(19)20/h2-9,16H,10-11H2,1H3,(H,19,20)
InChIKeyAIQIQJGSMJPTIG-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.20
Rot. Bonds3

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

2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 2787219) 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-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID2787219
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1
InChIInChI=1S/C17H17NO4S/c1-12-6-8-15(9-7-12)23(21,22)18-11-14-5-3-2-4-13(14)10-16(18)17(19)20/h2-9,16H,10-11H2,1H3,(H,19,20)
InChIKeyAIQIQJGSMJPTIG-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 2787219) is 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is AIQIQJGSMJPTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12-6-8-15(9-7-12)23(21,22)18-11-14-5-3-2-4-13(14)10-16(18)17(19)20/h2-9,16H,10-11H2,1H3,(H,19,20).
What are the key properties of 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 331.39 g/mol, XLogP of 2.20, 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-3-carboxylic acid is sourced from PubChem (CID 2787219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).