1-benzyl-6-ethoxy-3-(4-ethoxyphenyl)sulfonylquinolin-4-one

C26H25NO5S — CID 2135089

IUPAC1-benzyl-6-ethoxy-3-(4-ethoxyphenyl)sulfonylquinolin-4-one
SMILESCCOc1ccc(S(=O)(=O)c2cn(Cc3ccccc3)c3ccc(OCC)cc3c2=O)cc1
InChIInChI=1S/C26H25NO5S/c1-3-31-20-10-13-22(14-11-20)33(29,30)25-18-27(17-19-8-6-5-7-9-19)24-15-12-21(32-4-2)16-23(24)26(25)28/h5-16,18H,3-4,17H2,1-2H3
InChIKeyPYGFBYJJBCOYOL-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.68
Rot. Bonds8

About 1-benzyl-6-ethoxy-3-(4-ethoxyphenyl)sulfonylquinolin-4-one

1-benzyl-6-ethoxy-3-(4-ethoxyphenyl)sulfonylquinolin-4-one (PubChem CID 2135089) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is 1-benzyl-6-ethoxy-3-(4-ethoxyphenyl)sulfonylquinolin-4-one.

Molecular Properties

Compound Name1-benzyl-6-ethoxy-3-(4-ethoxyphenyl)sulfonylquinolin-4-one
PubChem CID2135089
Molecular FormulaC26H25NO5S
Molecular Weight463.56 g/mol
Exact Mass463.15
IUPAC Name1-benzyl-6-ethoxy-3-(4-ethoxyphenyl)sulfonylquinolin-4-one
SMILESCCOc1ccc(S(=O)(=O)c2cn(Cc3ccccc3)c3ccc(OCC)cc3c2=O)cc1
InChIInChI=1S/C26H25NO5S/c1-3-31-20-10-13-22(14-11-20)33(29,30)25-18-27(17-19-8-6-5-7-9-19)24-15-12-21(32-4-2)16-23(24)26(25)28/h5-16,18H,3-4,17H2,1-2H3
InChIKeyPYGFBYJJBCOYOL-UHFFFAOYSA-N
XLogP4.68
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
3-(4-Fluorophenyl)sulfonyl-6,7-dimethoxy-1-[(2-methylphenyl)methyl]quinolin-4-one
CID 2137236
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
3-[(4-ethoxyphenyl)sulfonyl]quinolin-4(1H)-one
CID 16009072
3-Benzoyl-6-ethoxy-1-[(2-fluorophenyl)methyl]-1,4-dihydroquinolin-4-one
CID 16008459
3-Benzoyl-1-benzyl-6-ethoxy-1,4-dihydroquinolin-4-one
CID 16008718
2-[6-ethoxy-3-(4-fluorophenyl)sulfonyl-4-oxoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 2136978

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-ethoxy-3-(4-ethoxyphenyl)sulfonylquinolin-4-one?
The IUPAC name of 1-benzyl-6-ethoxy-3-(4-ethoxyphenyl)sulfonylquinolin-4-one (CID 2135089) is 1-benzyl-6-ethoxy-3-(4-ethoxyphenyl)sulfonylquinolin-4-one.
What is the SMILES notation for 1-benzyl-6-ethoxy-3-(4-ethoxyphenyl)sulfonylquinolin-4-one?
The canonical SMILES for 1-benzyl-6-ethoxy-3-(4-ethoxyphenyl)sulfonylquinolin-4-one is CCOc1ccc(S(=O)(=O)c2cn(Cc3ccccc3)c3ccc(OCC)cc3c2=O)cc1.
What is the InChIKey of 1-benzyl-6-ethoxy-3-(4-ethoxyphenyl)sulfonylquinolin-4-one?
The InChIKey is PYGFBYJJBCOYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5S/c1-3-31-20-10-13-22(14-11-20)33(29,30)25-18-27(17-19-8-6-5-7-9-19)24-15-12-21(32-4-2)16-23(24)26(25)28/h5-16,18H,3-4,17H2,1-2H3.
What are the key properties of 1-benzyl-6-ethoxy-3-(4-ethoxyphenyl)sulfonylquinolin-4-one?
1-benzyl-6-ethoxy-3-(4-ethoxyphenyl)sulfonylquinolin-4-one has a molecular weight of 463.56 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-ethoxy-3-(4-ethoxyphenyl)sulfonylquinolin-4-one is sourced from PubChem (CID 2135089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).