1-(2-chloro-3-cyano-4-methylsulfonylphenyl)-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile

C18H13ClFN3O2S — CID 156859303

IUPAC1-(2-chloro-3-cyano-4-methylsulfonylphenyl)-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile
SMILESCS(=O)(=O)c1ccc(N2CCCc3cc(F)cc(C#N)c32)c(Cl)c1C#N
InChIInChI=1S/C18H13ClFN3O2S/c1-26(24,25)16-5-4-15(17(19)14(16)10-22)23-6-2-3-11-7-13(20)8-12(9-21)18(11)23/h4-5,7-8H,2-3,6H2,1H3
InChIKeyUEMWGIYKUNRLPG-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.71
Rot. Bonds2

About 1-(2-chloro-3-cyano-4-methylsulfonylphenyl)-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile

1-(2-chloro-3-cyano-4-methylsulfonylphenyl)-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile (PubChem CID 156859303) has the molecular formula C18H13ClFN3O2S and a molecular weight of 389.84 g/mol. Its IUPAC name is 1-(2-chloro-3-cyano-4-methylsulfonylphenyl)-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile.

Molecular Properties

Compound Name1-(2-chloro-3-cyano-4-methylsulfonylphenyl)-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile
PubChem CID156859303
Molecular FormulaC18H13ClFN3O2S
Molecular Weight389.84 g/mol
Exact Mass389.04
IUPAC Name1-(2-chloro-3-cyano-4-methylsulfonylphenyl)-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile
SMILESCS(=O)(=O)c1ccc(N2CCCc3cc(F)cc(C#N)c32)c(Cl)c1C#N
InChIInChI=1S/C18H13ClFN3O2S/c1-26(24,25)16-5-4-15(17(19)14(16)10-22)23-6-2-3-11-7-13(20)8-12(9-21)18(11)23/h4-5,7-8H,2-3,6H2,1H3
InChIKeyUEMWGIYKUNRLPG-UHFFFAOYSA-N
XLogP3.71
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-cyano-4-methylsulfonylphenyl)-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile?
The IUPAC name of 1-(2-chloro-3-cyano-4-methylsulfonylphenyl)-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile (CID 156859303) is 1-(2-chloro-3-cyano-4-methylsulfonylphenyl)-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile.
What is the SMILES notation for 1-(2-chloro-3-cyano-4-methylsulfonylphenyl)-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile?
The canonical SMILES for 1-(2-chloro-3-cyano-4-methylsulfonylphenyl)-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile is CS(=O)(=O)c1ccc(N2CCCc3cc(F)cc(C#N)c32)c(Cl)c1C#N.
What is the InChIKey of 1-(2-chloro-3-cyano-4-methylsulfonylphenyl)-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile?
The InChIKey is UEMWGIYKUNRLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O2S/c1-26(24,25)16-5-4-15(17(19)14(16)10-22)23-6-2-3-11-7-13(20)8-12(9-21)18(11)23/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 1-(2-chloro-3-cyano-4-methylsulfonylphenyl)-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile?
1-(2-chloro-3-cyano-4-methylsulfonylphenyl)-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile has a molecular weight of 389.84 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-cyano-4-methylsulfonylphenyl)-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile is sourced from PubChem (CID 156859303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).