2-(3,4-difluorophenyl)sulfonyl-7-fluoro-4-(3-fluorophenyl)quinoline

C21H11F4NO2S — CID 90790794

IUPAC2-(3,4-difluorophenyl)sulfonyl-7-fluoro-4-(3-fluorophenyl)quinoline
SMILESO=S(=O)(c1ccc(F)c(F)c1)c1cc(-c2cccc(F)c2)c2ccc(F)cc2n1
InChIInChI=1S/C21H11F4NO2S/c22-13-3-1-2-12(8-13)17-11-21(26-20-9-14(23)4-6-16(17)20)29(27,28)15-5-7-18(24)19(25)10-15/h1-11H
InChIKeyICDULGDKIRZZAE-UHFFFAOYSA-N
MW417.38 g/mol
LogP5.29
Rot. Bonds3

About 2-(3,4-difluorophenyl)sulfonyl-7-fluoro-4-(3-fluorophenyl)quinoline

2-(3,4-difluorophenyl)sulfonyl-7-fluoro-4-(3-fluorophenyl)quinoline (PubChem CID 90790794) has the molecular formula C21H11F4NO2S and a molecular weight of 417.38 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfonyl-7-fluoro-4-(3-fluorophenyl)quinoline.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfonyl-7-fluoro-4-(3-fluorophenyl)quinoline
PubChem CID90790794
Molecular FormulaC21H11F4NO2S
Molecular Weight417.38 g/mol
Exact Mass417.04
IUPAC Name2-(3,4-difluorophenyl)sulfonyl-7-fluoro-4-(3-fluorophenyl)quinoline
SMILESO=S(=O)(c1ccc(F)c(F)c1)c1cc(-c2cccc(F)c2)c2ccc(F)cc2n1
InChIInChI=1S/C21H11F4NO2S/c22-13-3-1-2-12(8-13)17-11-21(26-20-9-14(23)4-6-16(17)20)29(27,28)15-5-7-18(24)19(25)10-15/h1-11H
InChIKeyICDULGDKIRZZAE-UHFFFAOYSA-N
XLogP5.29
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.38
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfonyl-7-fluoro-4-(3-fluorophenyl)quinoline?
The IUPAC name of 2-(3,4-difluorophenyl)sulfonyl-7-fluoro-4-(3-fluorophenyl)quinoline (CID 90790794) is 2-(3,4-difluorophenyl)sulfonyl-7-fluoro-4-(3-fluorophenyl)quinoline.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfonyl-7-fluoro-4-(3-fluorophenyl)quinoline?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfonyl-7-fluoro-4-(3-fluorophenyl)quinoline is O=S(=O)(c1ccc(F)c(F)c1)c1cc(-c2cccc(F)c2)c2ccc(F)cc2n1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfonyl-7-fluoro-4-(3-fluorophenyl)quinoline?
The InChIKey is ICDULGDKIRZZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F4NO2S/c22-13-3-1-2-12(8-13)17-11-21(26-20-9-14(23)4-6-16(17)20)29(27,28)15-5-7-18(24)19(25)10-15/h1-11H.
What are the key properties of 2-(3,4-difluorophenyl)sulfonyl-7-fluoro-4-(3-fluorophenyl)quinoline?
2-(3,4-difluorophenyl)sulfonyl-7-fluoro-4-(3-fluorophenyl)quinoline has a molecular weight of 417.38 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfonyl-7-fluoro-4-(3-fluorophenyl)quinoline is sourced from PubChem (CID 90790794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).