3-benzyl-8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline

C29H22ClNO3S — CID 25100149

IUPAC3-benzyl-8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline
SMILESCS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C29H22ClNO3S/c1-35(32,33)25-13-6-12-24(18-25)34-23-11-5-10-21(17-23)28-22(16-20-8-3-2-4-9-20)19-31-29-26(28)14-7-15-27(29)30/h2-15,17-19H,16H2,1H3
InChIKeyJWRIUHZELXTXLP-UHFFFAOYSA-N
MW500.02 g/mol
LogP7.34
Rot. Bonds6

About 3-benzyl-8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline

3-benzyl-8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline (PubChem CID 25100149) has the molecular formula C29H22ClNO3S and a molecular weight of 500.02 g/mol. Its IUPAC name is 3-benzyl-8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline.

Molecular Properties

Compound Name3-benzyl-8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline
PubChem CID25100149
Molecular FormulaC29H22ClNO3S
Molecular Weight500.02 g/mol
Exact Mass499.10
IUPAC Name3-benzyl-8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline
SMILESCS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C29H22ClNO3S/c1-35(32,33)25-13-6-12-24(18-25)34-23-11-5-10-21(17-23)28-22(16-20-8-3-2-4-9-20)19-31-29-26(28)14-7-15-27(29)30/h2-15,17-19H,16H2,1H3
InChIKeyJWRIUHZELXTXLP-UHFFFAOYSA-N
XLogP7.34
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.02
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline?
The IUPAC name of 3-benzyl-8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline (CID 25100149) is 3-benzyl-8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline.
What is the SMILES notation for 3-benzyl-8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline?
The canonical SMILES for 3-benzyl-8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline is CS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(Cl)cccc34)c2)c1.
What is the InChIKey of 3-benzyl-8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline?
The InChIKey is JWRIUHZELXTXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNO3S/c1-35(32,33)25-13-6-12-24(18-25)34-23-11-5-10-21(17-23)28-22(16-20-8-3-2-4-9-20)19-31-29-26(28)14-7-15-27(29)30/h2-15,17-19H,16H2,1H3.
What are the key properties of 3-benzyl-8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline?
3-benzyl-8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline has a molecular weight of 500.02 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline is sourced from PubChem (CID 25100149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).