3-(3,4-dimethylphenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline

C24H20FNO3S — CID 25167450

IUPAC3-(3,4-dimethylphenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline
SMILESCOc1ccc(-c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3cc(F)ccc23)cc1
InChIInChI=1S/C24H20FNO3S/c1-15-4-10-20(12-16(15)2)30(27,28)23-14-26-22-13-18(25)7-11-21(22)24(23)17-5-8-19(29-3)9-6-17/h4-14H,1-3H3
InChIKeyLKHPUAVCWOGGOE-UHFFFAOYSA-N
MW421.49 g/mol
LogP5.50
Rot. Bonds4

About 3-(3,4-dimethylphenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline

3-(3,4-dimethylphenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline (PubChem CID 25167450) has the molecular formula C24H20FNO3S and a molecular weight of 421.49 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline
PubChem CID25167450
Molecular FormulaC24H20FNO3S
Molecular Weight421.49 g/mol
Exact Mass421.11
IUPAC Name3-(3,4-dimethylphenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline
SMILESCOc1ccc(-c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3cc(F)ccc23)cc1
InChIInChI=1S/C24H20FNO3S/c1-15-4-10-20(12-16(15)2)30(27,28)23-14-26-22-13-18(25)7-11-21(22)24(23)17-5-8-19(29-3)9-6-17/h4-14H,1-3H3
InChIKeyLKHPUAVCWOGGOE-UHFFFAOYSA-N
XLogP5.50
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline (CID 25167450) is 3-(3,4-dimethylphenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline is COc1ccc(-c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3cc(F)ccc23)cc1.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline?
The InChIKey is LKHPUAVCWOGGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO3S/c1-15-4-10-20(12-16(15)2)30(27,28)23-14-26-22-13-18(25)7-11-21(22)24(23)17-5-8-19(29-3)9-6-17/h4-14H,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline?
3-(3,4-dimethylphenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline has a molecular weight of 421.49 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline is sourced from PubChem (CID 25167450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).