3-[4-(4-chlorophenyl)-7-fluoroquinolin-3-yl]sulfonylbenzonitrile

C22H12ClFN2O2S — CID 25168930

IUPAC3-[4-(4-chlorophenyl)-7-fluoroquinolin-3-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)c2cnc3cc(F)ccc3c2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H12ClFN2O2S/c23-16-6-4-15(5-7-16)22-19-9-8-17(24)11-20(19)26-13-21(22)29(27,28)18-3-1-2-14(10-18)12-25/h1-11,13H
InChIKeyBXQVEFQXOWJFLQ-UHFFFAOYSA-N
MW422.87 g/mol
LogP5.40
Rot. Bonds3

About 3-[4-(4-chlorophenyl)-7-fluoroquinolin-3-yl]sulfonylbenzonitrile

3-[4-(4-chlorophenyl)-7-fluoroquinolin-3-yl]sulfonylbenzonitrile (PubChem CID 25168930) has the molecular formula C22H12ClFN2O2S and a molecular weight of 422.87 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-7-fluoroquinolin-3-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-7-fluoroquinolin-3-yl]sulfonylbenzonitrile
PubChem CID25168930
Molecular FormulaC22H12ClFN2O2S
Molecular Weight422.87 g/mol
Exact Mass422.03
IUPAC Name3-[4-(4-chlorophenyl)-7-fluoroquinolin-3-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)c2cnc3cc(F)ccc3c2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H12ClFN2O2S/c23-16-6-4-15(5-7-16)22-19-9-8-17(24)11-20(19)26-13-21(22)29(27,28)18-3-1-2-14(10-18)12-25/h1-11,13H
InChIKeyBXQVEFQXOWJFLQ-UHFFFAOYSA-N
XLogP5.40
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.87
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-7-fluoroquinolin-3-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-(4-chlorophenyl)-7-fluoroquinolin-3-yl]sulfonylbenzonitrile (CID 25168930) is 3-[4-(4-chlorophenyl)-7-fluoroquinolin-3-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-7-fluoroquinolin-3-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-(4-chlorophenyl)-7-fluoroquinolin-3-yl]sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)c2cnc3cc(F)ccc3c2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[4-(4-chlorophenyl)-7-fluoroquinolin-3-yl]sulfonylbenzonitrile?
The InChIKey is BXQVEFQXOWJFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClFN2O2S/c23-16-6-4-15(5-7-16)22-19-9-8-17(24)11-20(19)26-13-21(22)29(27,28)18-3-1-2-14(10-18)12-25/h1-11,13H.
What are the key properties of 3-[4-(4-chlorophenyl)-7-fluoroquinolin-3-yl]sulfonylbenzonitrile?
3-[4-(4-chlorophenyl)-7-fluoroquinolin-3-yl]sulfonylbenzonitrile has a molecular weight of 422.87 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-7-fluoroquinolin-3-yl]sulfonylbenzonitrile is sourced from PubChem (CID 25168930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).