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

C17H17NO5S — CID 2790842

IUPAC2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1
InChIInChI=1S/C17H17NO5S/c1-23-14-6-8-15(9-7-14)24(21,22)18-11-13-5-3-2-4-12(13)10-16(18)17(19)20/h2-9,16H,10-11H2,1H3,(H,19,20)
InChIKeySSLDMNORZOIZGF-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.90
Rot. Bonds4

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

2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 2790842) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID2790842
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1
InChIInChI=1S/C17H17NO5S/c1-23-14-6-8-15(9-7-14)24(21,22)18-11-13-5-3-2-4-12(13)10-16(18)17(19)20/h2-9,16H,10-11H2,1H3,(H,19,20)
InChIKeySSLDMNORZOIZGF-UHFFFAOYSA-N
XLogP1.90
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 2790842) is 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is SSLDMNORZOIZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-23-14-6-8-15(9-7-14)24(21,22)18-11-13-5-3-2-4-12(13)10-16(18)17(19)20/h2-9,16H,10-11H2,1H3,(H,19,20).
What are the key properties of 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 347.39 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 2790842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).