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

C22H25NO4S — CID 68620134

IUPAC2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylic acid
SMILESCC1=CC(C)(C)N(C(=O)O)c2ccc(C(C)S(=O)(=O)c3ccc(C)cc3)cc21
InChIInChI=1S/C22H25NO4S/c1-14-6-9-18(10-7-14)28(26,27)16(3)17-8-11-20-19(12-17)15(2)13-22(4,5)23(20)21(24)25/h6-13,16H,1-5H3,(H,24,25)
InChIKeyHWVYKNYUJVJALV-UHFFFAOYSA-N
MW399.51 g/mol
LogP5.21
Rot. Bonds3

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

2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylic acid (PubChem CID 68620134) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylic acid.

Molecular Properties

Compound Name2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylic acid
PubChem CID68620134
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylic acid
SMILESCC1=CC(C)(C)N(C(=O)O)c2ccc(C(C)S(=O)(=O)c3ccc(C)cc3)cc21
InChIInChI=1S/C22H25NO4S/c1-14-6-9-18(10-7-14)28(26,27)16(3)17-8-11-20-19(12-17)15(2)13-22(4,5)23(20)21(24)25/h6-13,16H,1-5H3,(H,24,25)
InChIKeyHWVYKNYUJVJALV-UHFFFAOYSA-N
XLogP5.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.51
LogP ≤ 55.21
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-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylic acid?
The IUPAC name of 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylic acid (CID 68620134) is 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylic acid.
What is the SMILES notation for 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylic acid?
The canonical SMILES for 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylic acid is CC1=CC(C)(C)N(C(=O)O)c2ccc(C(C)S(=O)(=O)c3ccc(C)cc3)cc21.
What is the InChIKey of 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylic acid?
The InChIKey is HWVYKNYUJVJALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-14-6-9-18(10-7-14)28(26,27)16(3)17-8-11-20-19(12-17)15(2)13-22(4,5)23(20)21(24)25/h6-13,16H,1-5H3,(H,24,25).
What are the key properties of 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylic acid?
2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylic acid has a molecular weight of 399.51 g/mol, XLogP of 5.21, 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]quinoline-1-carboxylic acid is sourced from PubChem (CID 68620134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).