8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline

C24H21ClN2O2S — CID 68956671

IUPAC8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCC(C)(c1cc(-c2cccc(-c3cnccc3Cl)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C24H21ClN2O2S/c1-24(2,30(3,28)29)19-13-18-8-5-10-27-23(18)20(14-19)16-6-4-7-17(12-16)21-15-26-11-9-22(21)25/h4-15H,1-3H3
InChIKeyLPCZZDOAUMIIBP-UHFFFAOYSA-N
MW436.96 g/mol
LogP5.90
Rot. Bonds4

About 8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline

8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (PubChem CID 68956671) has the molecular formula C24H21ClN2O2S and a molecular weight of 436.96 g/mol. Its IUPAC name is 8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.

Molecular Properties

Compound Name8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
PubChem CID68956671
Molecular FormulaC24H21ClN2O2S
Molecular Weight436.96 g/mol
Exact Mass436.10
IUPAC Name8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCC(C)(c1cc(-c2cccc(-c3cnccc3Cl)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C24H21ClN2O2S/c1-24(2,30(3,28)29)19-13-18-8-5-10-27-23(18)20(14-19)16-6-4-7-17(12-16)21-15-26-11-9-22(21)25/h4-15H,1-3H3
InChIKeyLPCZZDOAUMIIBP-UHFFFAOYSA-N
XLogP5.90
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.96
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The IUPAC name of 8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (CID 68956671) is 8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.
What is the SMILES notation for 8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The canonical SMILES for 8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is CC(C)(c1cc(-c2cccc(-c3cnccc3Cl)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The InChIKey is LPCZZDOAUMIIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2S/c1-24(2,30(3,28)29)19-13-18-8-5-10-27-23(18)20(14-19)16-6-4-7-17(12-16)21-15-26-11-9-22(21)25/h4-15H,1-3H3.
What are the key properties of 8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline has a molecular weight of 436.96 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is sourced from PubChem (CID 68956671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).