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

C21H23NO5S — CID 18559241

IUPAC6-ethoxy-3-(4-methoxyphenyl)sulfonyl-1-propylquinolin-4-one
SMILESCCCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(OCC)ccc21
InChIInChI=1S/C21H23NO5S/c1-4-12-22-14-20(28(24,25)17-9-6-15(26-3)7-10-17)21(23)18-13-16(27-5-2)8-11-19(18)22/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyBYBSQCANEJKZGS-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.65
Rot. Bonds7

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

6-ethoxy-3-(4-methoxyphenyl)sulfonyl-1-propylquinolin-4-one (PubChem CID 18559241) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-1-propylquinolin-4-one.

Molecular Properties

Compound Name6-ethoxy-3-(4-methoxyphenyl)sulfonyl-1-propylquinolin-4-one
PubChem CID18559241
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name6-ethoxy-3-(4-methoxyphenyl)sulfonyl-1-propylquinolin-4-one
SMILESCCCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(OCC)ccc21
InChIInChI=1S/C21H23NO5S/c1-4-12-22-14-20(28(24,25)17-9-6-15(26-3)7-10-17)21(23)18-13-16(27-5-2)8-11-19(18)22/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyBYBSQCANEJKZGS-UHFFFAOYSA-N
XLogP3.65
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-(4-(4-(dimethylamino)phenyl)-4-oxobutoxy)phenylsulfonyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
CID 10141214
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-Fluoro-3-(4-methoxyphenyl)sulfonyl-1-methyl-7-pyrrolidin-1-ylquinolin-4-one
CID 16020689
1-butyl-6-fluoro-3-((4-methoxyphenyl)sulfonyl)-7-(pyrrolidin-1-yl)quinolin-4(1H)-one
CID 16020724
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
1-[(2-Methylpropyl)amino]-4-propoxy-9h-thioxanthen-9-one
CID 129849388

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-1-propylquinolin-4-one?
The IUPAC name of 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-1-propylquinolin-4-one (CID 18559241) is 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-1-propylquinolin-4-one.
What is the SMILES notation for 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-1-propylquinolin-4-one?
The canonical SMILES for 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-1-propylquinolin-4-one is CCCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(OCC)ccc21.
What is the InChIKey of 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-1-propylquinolin-4-one?
The InChIKey is BYBSQCANEJKZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-4-12-22-14-20(28(24,25)17-9-6-15(26-3)7-10-17)21(23)18-13-16(27-5-2)8-11-19(18)22/h6-11,13-14H,4-5,12H2,1-3H3.
What are the key properties of 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-1-propylquinolin-4-one?
6-ethoxy-3-(4-methoxyphenyl)sulfonyl-1-propylquinolin-4-one has a molecular weight of 401.48 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-1-propylquinolin-4-one is sourced from PubChem (CID 18559241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).