1-[(3-chlorophenyl)methyl]-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-one

C25H22ClNO4S — CID 20874579

IUPAC1-[(3-chlorophenyl)methyl]-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-one
SMILESCCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2Cc1cccc(Cl)c1
InChIInChI=1S/C25H22ClNO4S/c1-3-31-20-9-12-23-22(14-20)25(28)24(32(29,30)21-10-7-17(2)8-11-21)16-27(23)15-18-5-4-6-19(26)13-18/h4-14,16H,3,15H2,1-2H3
InChIKeyZYJQIEIKYOGYRY-UHFFFAOYSA-N
MW467.97 g/mol
LogP5.24
Rot. Bonds6

About 1-[(3-chlorophenyl)methyl]-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-one

1-[(3-chlorophenyl)methyl]-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-one (PubChem CID 20874579) has the molecular formula C25H22ClNO4S and a molecular weight of 467.97 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-one
PubChem CID20874579
Molecular FormulaC25H22ClNO4S
Molecular Weight467.97 g/mol
Exact Mass467.10
IUPAC Name1-[(3-chlorophenyl)methyl]-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-one
SMILESCCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2Cc1cccc(Cl)c1
InChIInChI=1S/C25H22ClNO4S/c1-3-31-20-9-12-23-22(14-20)25(28)24(32(29,30)21-10-7-17(2)8-11-21)16-27(23)15-18-5-4-6-19(26)13-18/h4-14,16H,3,15H2,1-2H3
InChIKeyZYJQIEIKYOGYRY-UHFFFAOYSA-N
XLogP5.24
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethoxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20874594
3-(4-chlorophenyl)sulfonyl-6-ethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one
CID 20874595
3-(4-ethoxyphenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2135099
1-[(3-chlorophenyl)methyl]-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20874581
6-ethoxy-1-[(3-methoxyphenyl)methyl]-3-(4-methoxyphenyl)sulfonylquinolin-4-one
CID 18560118
3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-6-methoxyquinolin-4-one
CID 2136742
6-ethoxy-3-(4-fluorophenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]quinolin-4-one
CID 2137277
1-butyl-3-(4-chlorophenyl)sulfonyl-6-ethoxyquinolin-4-one
CID 18559326
1-[(2,5-dimethylphenyl)methyl]-6-ethoxy-3-(4-fluorophenyl)sulfonylquinolin-4-one
CID 2137349
3-(4-fluorophenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2137140
1-benzyl-3-(4-ethylphenyl)sulfonyl-6-methoxyquinolin-4-one
CID 18559619
6-fluoro-3-(4-methoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2138212

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-one?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-one (CID 20874579) is 1-[(3-chlorophenyl)methyl]-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-one?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-one is CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-one?
The InChIKey is ZYJQIEIKYOGYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO4S/c1-3-31-20-9-12-23-22(14-20)25(28)24(32(29,30)21-10-7-17(2)8-11-21)16-27(23)15-18-5-4-6-19(26)13-18/h4-14,16H,3,15H2,1-2H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-one?
1-[(3-chlorophenyl)methyl]-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-one has a molecular weight of 467.97 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-one is sourced from PubChem (CID 20874579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).