3-(3,5-difluorophenyl)sulfonyl-7-fluoro-4-(4-fluorophenyl)quinoline

C21H11F4NO2S — CID 25168801

IUPAC3-(3,5-difluorophenyl)sulfonyl-7-fluoro-4-(4-fluorophenyl)quinoline
SMILESO=S(=O)(c1cc(F)cc(F)c1)c1cnc2cc(F)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C21H11F4NO2S/c22-13-3-1-12(2-4-13)21-18-6-5-14(23)10-19(18)26-11-20(21)29(27,28)17-8-15(24)7-16(25)9-17/h1-11H
InChIKeyKMHZVMJTCPJKKY-UHFFFAOYSA-N
MW417.38 g/mol
LogP5.29
Rot. Bonds3

About 3-(3,5-difluorophenyl)sulfonyl-7-fluoro-4-(4-fluorophenyl)quinoline

3-(3,5-difluorophenyl)sulfonyl-7-fluoro-4-(4-fluorophenyl)quinoline (PubChem CID 25168801) has the molecular formula C21H11F4NO2S and a molecular weight of 417.38 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)sulfonyl-7-fluoro-4-(4-fluorophenyl)quinoline.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)sulfonyl-7-fluoro-4-(4-fluorophenyl)quinoline
PubChem CID25168801
Molecular FormulaC21H11F4NO2S
Molecular Weight417.38 g/mol
Exact Mass417.04
IUPAC Name3-(3,5-difluorophenyl)sulfonyl-7-fluoro-4-(4-fluorophenyl)quinoline
SMILESO=S(=O)(c1cc(F)cc(F)c1)c1cnc2cc(F)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C21H11F4NO2S/c22-13-3-1-12(2-4-13)21-18-6-5-14(23)10-19(18)26-11-20(21)29(27,28)17-8-15(24)7-16(25)9-17/h1-11H
InChIKeyKMHZVMJTCPJKKY-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 3-(3,5-difluorophenyl)sulfonyl-7-fluoro-4-(4-fluorophenyl)quinoline?
The IUPAC name of 3-(3,5-difluorophenyl)sulfonyl-7-fluoro-4-(4-fluorophenyl)quinoline (CID 25168801) is 3-(3,5-difluorophenyl)sulfonyl-7-fluoro-4-(4-fluorophenyl)quinoline.
What is the SMILES notation for 3-(3,5-difluorophenyl)sulfonyl-7-fluoro-4-(4-fluorophenyl)quinoline?
The canonical SMILES for 3-(3,5-difluorophenyl)sulfonyl-7-fluoro-4-(4-fluorophenyl)quinoline is O=S(=O)(c1cc(F)cc(F)c1)c1cnc2cc(F)ccc2c1-c1ccc(F)cc1.
What is the InChIKey of 3-(3,5-difluorophenyl)sulfonyl-7-fluoro-4-(4-fluorophenyl)quinoline?
The InChIKey is KMHZVMJTCPJKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F4NO2S/c22-13-3-1-12(2-4-13)21-18-6-5-14(23)10-19(18)26-11-20(21)29(27,28)17-8-15(24)7-16(25)9-17/h1-11H.
What are the key properties of 3-(3,5-difluorophenyl)sulfonyl-7-fluoro-4-(4-fluorophenyl)quinoline?
3-(3,5-difluorophenyl)sulfonyl-7-fluoro-4-(4-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 3-(3,5-difluorophenyl)sulfonyl-7-fluoro-4-(4-fluorophenyl)quinoline is sourced from PubChem (CID 25168801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).