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

C13H16N2O4S — CID 136551723

IUPAC1-(azetidin-1-ylsulfonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)N2CCC2)c2ccccc21
InChIInChI=1S/C13H16N2O4S/c16-13(17)11-6-9-15(12-5-2-1-4-10(11)12)20(18,19)14-7-3-8-14/h1-2,4-5,11H,3,6-9H2,(H,16,17)
InChIKeyPRQMLIRAFHKFPJ-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.02
Rot. Bonds3

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

1-(azetidin-1-ylsulfonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid (PubChem CID 136551723) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-(azetidin-1-ylsulfonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(azetidin-1-ylsulfonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid
PubChem CID136551723
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name1-(azetidin-1-ylsulfonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)N2CCC2)c2ccccc21
InChIInChI=1S/C13H16N2O4S/c16-13(17)11-6-9-15(12-5-2-1-4-10(11)12)20(18,19)14-7-3-8-14/h1-2,4-5,11H,3,6-9H2,(H,16,17)
InChIKeyPRQMLIRAFHKFPJ-UHFFFAOYSA-N
XLogP1.02
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-ylsulfonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The IUPAC name of 1-(azetidin-1-ylsulfonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid (CID 136551723) is 1-(azetidin-1-ylsulfonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid.
What is the SMILES notation for 1-(azetidin-1-ylsulfonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The canonical SMILES for 1-(azetidin-1-ylsulfonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)N2CCC2)c2ccccc21.
What is the InChIKey of 1-(azetidin-1-ylsulfonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The InChIKey is PRQMLIRAFHKFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c16-13(17)11-6-9-15(12-5-2-1-4-10(11)12)20(18,19)14-7-3-8-14/h1-2,4-5,11H,3,6-9H2,(H,16,17).
What are the key properties of 1-(azetidin-1-ylsulfonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid?
1-(azetidin-1-ylsulfonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-ylsulfonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid is sourced from PubChem (CID 136551723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).