2-chloro-4-(4-fluorophenyl)-3-(3-fluorophenyl)sulfonylquinoline

C21H12ClF2NO2S — CID 90789688

IUPAC2-chloro-4-(4-fluorophenyl)-3-(3-fluorophenyl)sulfonylquinoline
SMILESO=S(=O)(c1cccc(F)c1)c1c(Cl)nc2ccccc2c1-c1ccc(F)cc1
InChIInChI=1S/C21H12ClF2NO2S/c22-21-20(28(26,27)16-5-3-4-15(24)12-16)19(13-8-10-14(23)11-9-13)17-6-1-2-7-18(17)25-21/h1-12H
InChIKeyVLEPCVZQSDAFEB-UHFFFAOYSA-N
MW415.85 g/mol
LogP5.67
Rot. Bonds3

About 2-chloro-4-(4-fluorophenyl)-3-(3-fluorophenyl)sulfonylquinoline

2-chloro-4-(4-fluorophenyl)-3-(3-fluorophenyl)sulfonylquinoline (PubChem CID 90789688) has the molecular formula C21H12ClF2NO2S and a molecular weight of 415.85 g/mol. Its IUPAC name is 2-chloro-4-(4-fluorophenyl)-3-(3-fluorophenyl)sulfonylquinoline.

Molecular Properties

Compound Name2-chloro-4-(4-fluorophenyl)-3-(3-fluorophenyl)sulfonylquinoline
PubChem CID90789688
Molecular FormulaC21H12ClF2NO2S
Molecular Weight415.85 g/mol
Exact Mass415.02
IUPAC Name2-chloro-4-(4-fluorophenyl)-3-(3-fluorophenyl)sulfonylquinoline
SMILESO=S(=O)(c1cccc(F)c1)c1c(Cl)nc2ccccc2c1-c1ccc(F)cc1
InChIInChI=1S/C21H12ClF2NO2S/c22-21-20(28(26,27)16-5-3-4-15(24)12-16)19(13-8-10-14(23)11-9-13)17-6-1-2-7-18(17)25-21/h1-12H
InChIKeyVLEPCVZQSDAFEB-UHFFFAOYSA-N
XLogP5.67
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.85
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-fluorophenyl)-3-(3-fluorophenyl)sulfonylquinoline?
The IUPAC name of 2-chloro-4-(4-fluorophenyl)-3-(3-fluorophenyl)sulfonylquinoline (CID 90789688) is 2-chloro-4-(4-fluorophenyl)-3-(3-fluorophenyl)sulfonylquinoline.
What is the SMILES notation for 2-chloro-4-(4-fluorophenyl)-3-(3-fluorophenyl)sulfonylquinoline?
The canonical SMILES for 2-chloro-4-(4-fluorophenyl)-3-(3-fluorophenyl)sulfonylquinoline is O=S(=O)(c1cccc(F)c1)c1c(Cl)nc2ccccc2c1-c1ccc(F)cc1.
What is the InChIKey of 2-chloro-4-(4-fluorophenyl)-3-(3-fluorophenyl)sulfonylquinoline?
The InChIKey is VLEPCVZQSDAFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF2NO2S/c22-21-20(28(26,27)16-5-3-4-15(24)12-16)19(13-8-10-14(23)11-9-13)17-6-1-2-7-18(17)25-21/h1-12H.
What are the key properties of 2-chloro-4-(4-fluorophenyl)-3-(3-fluorophenyl)sulfonylquinoline?
2-chloro-4-(4-fluorophenyl)-3-(3-fluorophenyl)sulfonylquinoline has a molecular weight of 415.85 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-fluorophenyl)-3-(3-fluorophenyl)sulfonylquinoline is sourced from PubChem (CID 90789688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).