1-(2-methylsulfonylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid

C13H15NO5S — CID 106902475

IUPAC1-(2-methylsulfonylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESCS(=O)(=O)CC(=O)N1CC(C(=O)O)Cc2ccccc21
InChIInChI=1S/C13H15NO5S/c1-20(18,19)8-12(15)14-7-10(13(16)17)6-9-4-2-3-5-11(9)14/h2-5,10H,6-8H2,1H3,(H,16,17)
InChIKeyQHACYQJKBNDDGP-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.32
Rot. Bonds3

About 1-(2-methylsulfonylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid

1-(2-methylsulfonylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid (PubChem CID 106902475) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 1-(2-methylsulfonylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfonylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
PubChem CID106902475
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name1-(2-methylsulfonylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESCS(=O)(=O)CC(=O)N1CC(C(=O)O)Cc2ccccc21
InChIInChI=1S/C13H15NO5S/c1-20(18,19)8-12(15)14-7-10(13(16)17)6-9-4-2-3-5-11(9)14/h2-5,10H,6-8H2,1H3,(H,16,17)
InChIKeyQHACYQJKBNDDGP-UHFFFAOYSA-N
XLogP0.32
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butanoyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902190
ethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 159380558
1-[2-(prop-2-enylamino)acetyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106901919
1-(2-butylsulfanylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902458
1-(3-propoxypropanoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902474
1-(2,2-dimethylpropylcarbamoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902849
1-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902409
2-[1-(2-methylsulfonylacetyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80573660
1-[butan-2-yl(methyl)carbamoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902836
1-[2-(oxolan-2-yl)acetyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902142
1-[(2-methylcyclopropyl)methylcarbamoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902875
1-(cyclopropylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902942

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The IUPAC name of 1-(2-methylsulfonylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid (CID 106902475) is 1-(2-methylsulfonylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfonylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfonylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid is CS(=O)(=O)CC(=O)N1CC(C(=O)O)Cc2ccccc21.
What is the InChIKey of 1-(2-methylsulfonylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The InChIKey is QHACYQJKBNDDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-20(18,19)8-12(15)14-7-10(13(16)17)6-9-4-2-3-5-11(9)14/h2-5,10H,6-8H2,1H3,(H,16,17).
What are the key properties of 1-(2-methylsulfonylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
1-(2-methylsulfonylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid is sourced from PubChem (CID 106902475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).