1-butyl-3-(4-chlorophenyl)sulfonyl-6-ethoxyquinolin-4-one

C21H22ClNO4S — CID 18559326

IUPAC1-butyl-3-(4-chlorophenyl)sulfonyl-6-ethoxyquinolin-4-one
SMILESCCCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(OCC)ccc21
InChIInChI=1S/C21H22ClNO4S/c1-3-5-12-23-14-20(28(25,26)17-9-6-15(22)7-10-17)21(24)18-13-16(27-4-2)8-11-19(18)23/h6-11,13-14H,3-5,12H2,1-2H3
InChIKeyDQAGSXUHFQMXTH-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.69
Rot. Bonds7

About 1-butyl-3-(4-chlorophenyl)sulfonyl-6-ethoxyquinolin-4-one

1-butyl-3-(4-chlorophenyl)sulfonyl-6-ethoxyquinolin-4-one (PubChem CID 18559326) has the molecular formula C21H22ClNO4S and a molecular weight of 419.93 g/mol. Its IUPAC name is 1-butyl-3-(4-chlorophenyl)sulfonyl-6-ethoxyquinolin-4-one.

Molecular Properties

Compound Name1-butyl-3-(4-chlorophenyl)sulfonyl-6-ethoxyquinolin-4-one
PubChem CID18559326
Molecular FormulaC21H22ClNO4S
Molecular Weight419.93 g/mol
Exact Mass419.10
IUPAC Name1-butyl-3-(4-chlorophenyl)sulfonyl-6-ethoxyquinolin-4-one
SMILESCCCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(OCC)ccc21
InChIInChI=1S/C21H22ClNO4S/c1-3-5-12-23-14-20(28(25,26)17-9-6-15(22)7-10-17)21(24)18-13-16(27-4-2)8-11-19(18)23/h6-11,13-14H,3-5,12H2,1-2H3
InChIKeyDQAGSXUHFQMXTH-UHFFFAOYSA-N
XLogP4.69
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)sulfonyl-6-ethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one
CID 20874595
1-[(3-chlorophenyl)methyl]-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20874579
6-ethoxy-3-(4-fluorophenyl)sulfonyl-1-methylquinolin-4-one
CID 18559300
1-butyl-6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 18559410
3-(4-ethoxyphenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2135099
6-ethoxy-1-[(3-methoxyphenyl)methyl]-3-(4-methoxyphenyl)sulfonylquinolin-4-one
CID 18560118
3-(4-chlorophenyl)sulfonyl-1-ethyl-6-fluoroquinolin-4-one
CID 20874612
1-ethyl-6-methoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-one
CID 20874609
1-[(2,5-dimethylphenyl)methyl]-6-ethoxy-3-(4-fluorophenyl)sulfonylquinolin-4-one
CID 2137349
6-ethoxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20874594
2-[3-(benzenesulfonyl)-6-ethoxy-4-oxoquinolin-1-yl]-N-phenylacetamide
CID 20869220
6-ethoxy-3-(4-fluorophenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]quinolin-4-one
CID 2137277

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4-chlorophenyl)sulfonyl-6-ethoxyquinolin-4-one?
The IUPAC name of 1-butyl-3-(4-chlorophenyl)sulfonyl-6-ethoxyquinolin-4-one (CID 18559326) is 1-butyl-3-(4-chlorophenyl)sulfonyl-6-ethoxyquinolin-4-one.
What is the SMILES notation for 1-butyl-3-(4-chlorophenyl)sulfonyl-6-ethoxyquinolin-4-one?
The canonical SMILES for 1-butyl-3-(4-chlorophenyl)sulfonyl-6-ethoxyquinolin-4-one is CCCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(OCC)ccc21.
What is the InChIKey of 1-butyl-3-(4-chlorophenyl)sulfonyl-6-ethoxyquinolin-4-one?
The InChIKey is DQAGSXUHFQMXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4S/c1-3-5-12-23-14-20(28(25,26)17-9-6-15(22)7-10-17)21(24)18-13-16(27-4-2)8-11-19(18)23/h6-11,13-14H,3-5,12H2,1-2H3.
What are the key properties of 1-butyl-3-(4-chlorophenyl)sulfonyl-6-ethoxyquinolin-4-one?
1-butyl-3-(4-chlorophenyl)sulfonyl-6-ethoxyquinolin-4-one has a molecular weight of 419.93 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-chlorophenyl)sulfonyl-6-ethoxyquinolin-4-one is sourced from PubChem (CID 18559326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).