2-[1-(4-chlorophenyl)sulfonyl-6-fluoro-4-oxo-2,3-dihydroquinolin-3-yl]-2-oxoacetic acid

C17H11ClFNO6S — CID 123606327

IUPAC2-[1-(4-chlorophenyl)sulfonyl-6-fluoro-4-oxo-2,3-dihydroquinolin-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)C1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2C1=O
InChIInChI=1S/C17H11ClFNO6S/c18-9-1-4-11(5-2-9)27(25,26)20-8-13(16(22)17(23)24)15(21)12-7-10(19)3-6-14(12)20/h1-7,13H,8H2,(H,23,24)
InChIKeyUYCPAAQYFZZDLS-UHFFFAOYSA-N
MW411.79 g/mol
LogP2.14
Rot. Bonds4

About 2-[1-(4-chlorophenyl)sulfonyl-6-fluoro-4-oxo-2,3-dihydroquinolin-3-yl]-2-oxoacetic acid

2-[1-(4-chlorophenyl)sulfonyl-6-fluoro-4-oxo-2,3-dihydroquinolin-3-yl]-2-oxoacetic acid (PubChem CID 123606327) has the molecular formula C17H11ClFNO6S and a molecular weight of 411.79 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfonyl-6-fluoro-4-oxo-2,3-dihydroquinolin-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfonyl-6-fluoro-4-oxo-2,3-dihydroquinolin-3-yl]-2-oxoacetic acid
PubChem CID123606327
Molecular FormulaC17H11ClFNO6S
Molecular Weight411.79 g/mol
Exact Mass411.00
IUPAC Name2-[1-(4-chlorophenyl)sulfonyl-6-fluoro-4-oxo-2,3-dihydroquinolin-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)C1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2C1=O
InChIInChI=1S/C17H11ClFNO6S/c18-9-1-4-11(5-2-9)27(25,26)20-8-13(16(22)17(23)24)15(21)12-7-10(19)3-6-14(12)20/h1-7,13H,8H2,(H,23,24)
InChIKeyUYCPAAQYFZZDLS-UHFFFAOYSA-N
XLogP2.14
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.79
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-6-fluoro-4-oxo-2,3-dihydroquinolin-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-6-fluoro-4-oxo-2,3-dihydroquinolin-3-yl]-2-oxoacetic acid (CID 123606327) is 2-[1-(4-chlorophenyl)sulfonyl-6-fluoro-4-oxo-2,3-dihydroquinolin-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfonyl-6-fluoro-4-oxo-2,3-dihydroquinolin-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfonyl-6-fluoro-4-oxo-2,3-dihydroquinolin-3-yl]-2-oxoacetic acid is O=C(O)C(=O)C1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2C1=O.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfonyl-6-fluoro-4-oxo-2,3-dihydroquinolin-3-yl]-2-oxoacetic acid?
The InChIKey is UYCPAAQYFZZDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO6S/c18-9-1-4-11(5-2-9)27(25,26)20-8-13(16(22)17(23)24)15(21)12-7-10(19)3-6-14(12)20/h1-7,13H,8H2,(H,23,24).
What are the key properties of 2-[1-(4-chlorophenyl)sulfonyl-6-fluoro-4-oxo-2,3-dihydroquinolin-3-yl]-2-oxoacetic acid?
2-[1-(4-chlorophenyl)sulfonyl-6-fluoro-4-oxo-2,3-dihydroquinolin-3-yl]-2-oxoacetic acid has a molecular weight of 411.79 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfonyl-6-fluoro-4-oxo-2,3-dihydroquinolin-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 123606327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).