2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]-1H-quinoline

C21H25NO2S — CID 68621005

IUPAC2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]-1H-quinoline
SMILESCC1=CC(C)(C)Nc2ccc(C(C)S(=O)(=O)c3ccc(C)cc3)cc21
InChIInChI=1S/C21H25NO2S/c1-14-6-9-18(10-7-14)25(23,24)16(3)17-8-11-20-19(12-17)15(2)13-21(4,5)22-20/h6-13,16,22H,1-5H3
InChIKeyCWGHDSPDZLKGIV-UHFFFAOYSA-N
MW355.50 g/mol
LogP5.14
Rot. Bonds3

About 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]-1H-quinoline

2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]-1H-quinoline (PubChem CID 68621005) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]-1H-quinoline.

Molecular Properties

Compound Name2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]-1H-quinoline
PubChem CID68621005
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]-1H-quinoline
SMILESCC1=CC(C)(C)Nc2ccc(C(C)S(=O)(=O)c3ccc(C)cc3)cc21
InChIInChI=1S/C21H25NO2S/c1-14-6-9-18(10-7-14)25(23,24)16(3)17-8-11-20-19(12-17)15(2)13-21(4,5)22-20/h6-13,16,22H,1-5H3
InChIKeyCWGHDSPDZLKGIV-UHFFFAOYSA-N
XLogP5.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]-1H-quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]-1H-quinoline?
The IUPAC name of 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]-1H-quinoline (CID 68621005) is 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]-1H-quinoline.
What is the SMILES notation for 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]-1H-quinoline?
The canonical SMILES for 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]-1H-quinoline is CC1=CC(C)(C)Nc2ccc(C(C)S(=O)(=O)c3ccc(C)cc3)cc21.
What is the InChIKey of 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]-1H-quinoline?
The InChIKey is CWGHDSPDZLKGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-14-6-9-18(10-7-14)25(23,24)16(3)17-8-11-20-19(12-17)15(2)13-21(4,5)22-20/h6-13,16,22H,1-5H3.
What are the key properties of 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]-1H-quinoline?
2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]-1H-quinoline has a molecular weight of 355.50 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]-1H-quinoline is sourced from PubChem (CID 68621005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).