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

C17H17NO5S — CID 627393

IUPAC2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2C(=O)O)cc1
InChIInChI=1S/C17H17NO5S/c1-23-13-6-8-14(9-7-13)24(21,22)18-11-10-12-4-2-3-5-15(12)16(18)17(19)20/h2-9,16H,10-11H2,1H3,(H,19,20)
InChIKeyVNXIYXDIPUEOMI-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.07
Rot. Bonds4

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

2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 627393) 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-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID627393
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2C(=O)O)cc1
InChIInChI=1S/C17H17NO5S/c1-23-13-6-8-14(9-7-13)24(21,22)18-11-10-12-4-2-3-5-15(12)16(18)17(19)20/h2-9,16H,10-11H2,1H3,(H,19,20)
InChIKeyVNXIYXDIPUEOMI-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
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-1-carboxylic acid?
The IUPAC name of 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 627393) is 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is COc1ccc(S(=O)(=O)N2CCc3ccccc3C2C(=O)O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is VNXIYXDIPUEOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-23-13-6-8-14(9-7-13)24(21,22)18-11-10-12-4-2-3-5-15(12)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-1-carboxylic acid?
2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 347.39 g/mol, XLogP of 2.07, 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-1-carboxylic acid is sourced from PubChem (CID 627393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).