3-(4-ethoxyphenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one

C26H25NO5S — CID 2135099

IUPAC3-(4-ethoxyphenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one
SMILESCCOc1ccc(S(=O)(=O)c2cn(Cc3ccc(C)cc3)c3ccc(OC)cc3c2=O)cc1
InChIInChI=1S/C26H25NO5S/c1-4-32-20-9-12-22(13-10-20)33(29,30)25-17-27(16-19-7-5-18(2)6-8-19)24-14-11-21(31-3)15-23(24)26(25)28/h5-15,17H,4,16H2,1-3H3
InChIKeyMJLAGQAYEAVLGC-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.60
Rot. Bonds7

About 3-(4-ethoxyphenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one

3-(4-ethoxyphenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one (PubChem CID 2135099) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one
PubChem CID2135099
Molecular FormulaC26H25NO5S
Molecular Weight463.56 g/mol
Exact Mass463.15
IUPAC Name3-(4-ethoxyphenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one
SMILESCCOc1ccc(S(=O)(=O)c2cn(Cc3ccc(C)cc3)c3ccc(OC)cc3c2=O)cc1
InChIInChI=1S/C26H25NO5S/c1-4-32-20-9-12-22(13-10-20)33(29,30)25-17-27(16-19-7-5-18(2)6-8-19)24-14-11-21(31-3)15-23(24)26(25)28/h5-15,17H,4,16H2,1-3H3
InChIKeyMJLAGQAYEAVLGC-UHFFFAOYSA-N
XLogP4.60
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-ethoxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20874594
3-(4-fluorophenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2137140
6-ethoxy-1-[(3-methoxyphenyl)methyl]-3-(4-methoxyphenyl)sulfonylquinolin-4-one
CID 18560118
6-fluoro-3-(4-methoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2138212
1-[(3-chlorophenyl)methyl]-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20874579
3-(4-chlorophenyl)sulfonyl-6-ethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one
CID 20874595
1-benzyl-3-(4-ethylphenyl)sulfonyl-6-methoxyquinolin-4-one
CID 18559619
6-ethoxy-3-(4-fluorophenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]quinolin-4-one
CID 2137277
1-ethyl-6-methoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-one
CID 20874609
6-fluoro-3-(4-fluorophenyl)sulfonyl-1-[(4-methoxyphenyl)methyl]quinolin-4-one
CID 2137282
6-fluoro-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20874575
6-fluoro-3-(4-fluorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2137247

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one?
The IUPAC name of 3-(4-ethoxyphenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one (CID 2135099) is 3-(4-ethoxyphenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one?
The canonical SMILES for 3-(4-ethoxyphenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one is CCOc1ccc(S(=O)(=O)c2cn(Cc3ccc(C)cc3)c3ccc(OC)cc3c2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one?
The InChIKey is MJLAGQAYEAVLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5S/c1-4-32-20-9-12-22(13-10-20)33(29,30)25-17-27(16-19-7-5-18(2)6-8-19)24-14-11-21(31-3)15-23(24)26(25)28/h5-15,17H,4,16H2,1-3H3.
What are the key properties of 3-(4-ethoxyphenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one?
3-(4-ethoxyphenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one has a molecular weight of 463.56 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one is sourced from PubChem (CID 2135099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).