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

C20H23NO2S — CID 15291751

IUPAC2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]-1H-quinoline
SMILESCC1=CC(C)(C)Nc2ccc(CS(=O)(=O)c3ccc(C)cc3)cc21
InChIInChI=1S/C20H23NO2S/c1-14-5-8-17(9-6-14)24(22,23)13-16-7-10-19-18(11-16)15(2)12-20(3,4)21-19/h5-12,21H,13H2,1-4H3
InChIKeyLTGQDSJTIRAMAC-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.58
Rot. Bonds3

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

2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]-1H-quinoline (PubChem CID 15291751) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]-1H-quinoline.

Molecular Properties

Compound Name2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]-1H-quinoline
PubChem CID15291751
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]-1H-quinoline
SMILESCC1=CC(C)(C)Nc2ccc(CS(=O)(=O)c3ccc(C)cc3)cc21
InChIInChI=1S/C20H23NO2S/c1-14-5-8-17(9-6-14)24(22,23)13-16-7-10-19-18(11-16)15(2)12-20(3,4)21-19/h5-12,21H,13H2,1-4H3
InChIKeyLTGQDSJTIRAMAC-UHFFFAOYSA-N
XLogP4.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]-1H-quinoline?
The IUPAC name of 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]-1H-quinoline (CID 15291751) is 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]-1H-quinoline.
What is the SMILES notation for 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]-1H-quinoline?
The canonical SMILES for 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]-1H-quinoline is CC1=CC(C)(C)Nc2ccc(CS(=O)(=O)c3ccc(C)cc3)cc21.
What is the InChIKey of 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]-1H-quinoline?
The InChIKey is LTGQDSJTIRAMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-14-5-8-17(9-6-14)24(22,23)13-16-7-10-19-18(11-16)15(2)12-20(3,4)21-19/h5-12,21H,13H2,1-4H3.
What are the key properties of 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]-1H-quinoline?
2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]-1H-quinoline has a molecular weight of 341.48 g/mol, XLogP of 4.58, 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-[(4-methylphenyl)sulfonylmethyl]-1H-quinoline is sourced from PubChem (CID 15291751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).