3-(3,4-difluorophenyl)sulfonyl-4-(4-fluorophenyl)quinoline-7-carbonitrile

C22H11F3N2O2S — CID 70670708

IUPAC3-(3,4-difluorophenyl)sulfonyl-4-(4-fluorophenyl)quinoline-7-carbonitrile
SMILESN#Cc1ccc2c(-c3ccc(F)cc3)c(S(=O)(=O)c3ccc(F)c(F)c3)cnc2c1
InChIInChI=1S/C22H11F3N2O2S/c23-15-4-2-14(3-5-15)22-17-7-1-13(11-26)9-20(17)27-12-21(22)30(28,29)16-6-8-18(24)19(25)10-16/h1-10,12H
InChIKeyQDKNDOFCHWWXSY-UHFFFAOYSA-N
MW424.40 g/mol
LogP5.02
Rot. Bonds3

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

3-(3,4-difluorophenyl)sulfonyl-4-(4-fluorophenyl)quinoline-7-carbonitrile (PubChem CID 70670708) has the molecular formula C22H11F3N2O2S and a molecular weight of 424.40 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfonyl-4-(4-fluorophenyl)quinoline-7-carbonitrile.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfonyl-4-(4-fluorophenyl)quinoline-7-carbonitrile
PubChem CID70670708
Molecular FormulaC22H11F3N2O2S
Molecular Weight424.40 g/mol
Exact Mass424.05
IUPAC Name3-(3,4-difluorophenyl)sulfonyl-4-(4-fluorophenyl)quinoline-7-carbonitrile
SMILESN#Cc1ccc2c(-c3ccc(F)cc3)c(S(=O)(=O)c3ccc(F)c(F)c3)cnc2c1
InChIInChI=1S/C22H11F3N2O2S/c23-15-4-2-14(3-5-15)22-17-7-1-13(11-26)9-20(17)27-12-21(22)30(28,29)16-6-8-18(24)19(25)10-16/h1-10,12H
InChIKeyQDKNDOFCHWWXSY-UHFFFAOYSA-N
XLogP5.02
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.40
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)sulfonyl-4-(4-fluorophenyl)quinoline-7-carbonitrile?
The IUPAC name of 3-(3,4-difluorophenyl)sulfonyl-4-(4-fluorophenyl)quinoline-7-carbonitrile (CID 70670708) is 3-(3,4-difluorophenyl)sulfonyl-4-(4-fluorophenyl)quinoline-7-carbonitrile.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfonyl-4-(4-fluorophenyl)quinoline-7-carbonitrile?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfonyl-4-(4-fluorophenyl)quinoline-7-carbonitrile is N#Cc1ccc2c(-c3ccc(F)cc3)c(S(=O)(=O)c3ccc(F)c(F)c3)cnc2c1.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfonyl-4-(4-fluorophenyl)quinoline-7-carbonitrile?
The InChIKey is QDKNDOFCHWWXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F3N2O2S/c23-15-4-2-14(3-5-15)22-17-7-1-13(11-26)9-20(17)27-12-21(22)30(28,29)16-6-8-18(24)19(25)10-16/h1-10,12H.
What are the key properties of 3-(3,4-difluorophenyl)sulfonyl-4-(4-fluorophenyl)quinoline-7-carbonitrile?
3-(3,4-difluorophenyl)sulfonyl-4-(4-fluorophenyl)quinoline-7-carbonitrile has a molecular weight of 424.40 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)sulfonyl-4-(4-fluorophenyl)quinoline-7-carbonitrile is sourced from PubChem (CID 70670708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).