ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline-6-carboxylate

C20H21NO4S — CID 54598283

IUPACethyl 2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C=CC(C)N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO4S/c1-4-25-20(22)17-9-12-19-16(13-17)8-7-15(3)21(19)26(23,24)18-10-5-14(2)6-11-18/h5-13,15H,4H2,1-3H3
InChIKeyDTAZJXIITYNCJT-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.78
Rot. Bonds4

About ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline-6-carboxylate

ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline-6-carboxylate (PubChem CID 54598283) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline-6-carboxylate
PubChem CID54598283
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Nameethyl 2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C=CC(C)N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO4S/c1-4-25-20(22)17-9-12-19-16(13-17)8-7-15(3)21(19)26(23,24)18-10-5-14(2)6-11-18/h5-13,15H,4H2,1-3H3
InChIKeyDTAZJXIITYNCJT-UHFFFAOYSA-N
XLogP3.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline
CID 10685557
ethyl 4-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 24556093
ethyl 4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42992372
ethyl 1-methyl-2H-quinoline-6-carboxylate
CID 57350988
ethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 1460101
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
CID 82796275

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline-6-carboxylate?
The IUPAC name of ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline-6-carboxylate (CID 54598283) is ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline-6-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline-6-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline-6-carboxylate is CCOC(=O)c1ccc2c(c1)C=CC(C)N2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline-6-carboxylate?
The InChIKey is DTAZJXIITYNCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-4-25-20(22)17-9-12-19-16(13-17)8-7-15(3)21(19)26(23,24)18-10-5-14(2)6-11-18/h5-13,15H,4H2,1-3H3.
What are the key properties of ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline-6-carboxylate?
ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline-6-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline-6-carboxylate is sourced from PubChem (CID 54598283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).