6-ethoxy-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one

C21H23NO4S — CID 18559312

IUPAC6-ethoxy-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one
SMILESCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(OCC)ccc21
InChIInChI=1S/C21H23NO4S/c1-4-12-22-14-20(27(24,25)17-9-6-15(3)7-10-17)21(23)18-13-16(26-5-2)8-11-19(18)22/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyIOMRPPRUTNJDNW-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.95
Rot. Bonds6

About 6-ethoxy-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one

6-ethoxy-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one (PubChem CID 18559312) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 6-ethoxy-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one.

Molecular Properties

Compound Name6-ethoxy-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one
PubChem CID18559312
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name6-ethoxy-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one
SMILESCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(OCC)ccc21
InChIInChI=1S/C21H23NO4S/c1-4-12-22-14-20(27(24,25)17-9-6-15(3)7-10-17)21(23)18-13-16(26-5-2)8-11-19(18)22/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyIOMRPPRUTNJDNW-UHFFFAOYSA-N
XLogP3.95
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-dimethylphenyl)sulfonyl]-6-ethoxyquinolin-4(1H)-one
CID 20868637
1-[(2-Chlorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-6-methoxyquinolin-4-one
CID 2137249
3-[(4-fluorophenyl)sulfonyl]-6-methoxyquinolin-4(1H)-one
CID 9551540
6-Ethoxy-2-methyl-3-{[methylbenzylamino]methyl}quinolin-4-ol
CID 696542
1-(2-chlorobenzyl)-6-ethoxy-3-tosylquinolin-4(1H)-one
CID 16009620
6,7-Dimethoxy-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one
CID 16009731
6-ethoxy-1-ethyl-3-tosylquinolin-4(1H)-one
CID 18559305
3-(4-Chlorobenzenesulfonyl)-1-ethyl-6-methoxy-1,4-dihydroquinolin-4-one
CID 20874610
4-(6-Methoxy-1,2,3,4-tetrahydroquinoline-1-carbonyl)benzene-1-sulfonamide
CID 53516400
1-[(2-Methylpropyl)amino]-4-propoxy-9h-thioxanthen-9-one
CID 129849388
3-[(4-ethoxyphenyl)sulfonyl]quinolin-4(1H)-one
CID 16009072
3-Benzoyl-1-benzyl-6-ethoxy-1,4-dihydroquinolin-4-one
CID 16008718

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one?
The IUPAC name of 6-ethoxy-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one (CID 18559312) is 6-ethoxy-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one.
What is the SMILES notation for 6-ethoxy-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one?
The canonical SMILES for 6-ethoxy-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one is CCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(OCC)ccc21.
What is the InChIKey of 6-ethoxy-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one?
The InChIKey is IOMRPPRUTNJDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-4-12-22-14-20(27(24,25)17-9-6-15(3)7-10-17)21(23)18-13-16(26-5-2)8-11-19(18)22/h6-11,13-14H,4-5,12H2,1-3H3.
What are the key properties of 6-ethoxy-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one?
6-ethoxy-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one has a molecular weight of 385.49 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one is sourced from PubChem (CID 18559312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).