1-benzyl-3-[2-(4-chlorophenyl)ethylsulfonyl]-6,7-dimethoxyquinolin-4-one

C26H24ClNO5S — CID 53321991

IUPAC1-benzyl-3-[2-(4-chlorophenyl)ethylsulfonyl]-6,7-dimethoxyquinolin-4-one
SMILESCOc1cc2c(=O)c(S(=O)(=O)CCc3ccc(Cl)cc3)cn(Cc3ccccc3)c2cc1OC
InChIInChI=1S/C26H24ClNO5S/c1-32-23-14-21-22(15-24(23)33-2)28(16-19-6-4-3-5-7-19)17-25(26(21)29)34(30,31)13-12-18-8-10-20(27)11-9-18/h3-11,14-15,17H,12-13,16H2,1-2H3
InChIKeyHMCUPOSITBVBFU-UHFFFAOYSA-N
MW498.00 g/mol
LogP4.74
Rot. Bonds8

About 1-benzyl-3-[2-(4-chlorophenyl)ethylsulfonyl]-6,7-dimethoxyquinolin-4-one

1-benzyl-3-[2-(4-chlorophenyl)ethylsulfonyl]-6,7-dimethoxyquinolin-4-one (PubChem CID 53321991) has the molecular formula C26H24ClNO5S and a molecular weight of 498.00 g/mol. Its IUPAC name is 1-benzyl-3-[2-(4-chlorophenyl)ethylsulfonyl]-6,7-dimethoxyquinolin-4-one.

Molecular Properties

Compound Name1-benzyl-3-[2-(4-chlorophenyl)ethylsulfonyl]-6,7-dimethoxyquinolin-4-one
PubChem CID53321991
Molecular FormulaC26H24ClNO5S
Molecular Weight498.00 g/mol
Exact Mass497.11
IUPAC Name1-benzyl-3-[2-(4-chlorophenyl)ethylsulfonyl]-6,7-dimethoxyquinolin-4-one
SMILESCOc1cc2c(=O)c(S(=O)(=O)CCc3ccc(Cl)cc3)cn(Cc3ccccc3)c2cc1OC
InChIInChI=1S/C26H24ClNO5S/c1-32-23-14-21-22(15-24(23)33-2)28(16-19-6-4-3-5-7-19)17-25(26(21)29)34(30,31)13-12-18-8-10-20(27)11-9-18/h3-11,14-15,17H,12-13,16H2,1-2H3
InChIKeyHMCUPOSITBVBFU-UHFFFAOYSA-N
XLogP4.74
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-Chlorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-6-methoxyquinolin-4-one
CID 2137249
3-(4-Fluorophenyl)sulfonyl-6,7-dimethoxy-1-[(2-methylphenyl)methyl]quinolin-4-one
CID 2137236
6,7-Dimethoxy-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one
CID 16009731
3-(4-Chlorobenzenesulfonyl)-1-ethyl-6-methoxy-1,4-dihydroquinolin-4-one
CID 20874610
(4-Chlorophenyl)methyl 1-benzyl-6,7-dimethoxy-4-oxoquinoline-3-carboxylate
CID 53323352
6,7-Dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylsulfonylphenyl)methyl]quinolin-4-one
CID 53324668
5-[(4-Fluorophenyl)methyl]-7-(4-methylphenyl)sulfonyl-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 2141277
7-(4-Chlorobenzoyl)-5-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 2136298
5-[(2-Fluorophenyl)methyl]-7-(4-methylphenyl)sulfonyl-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 16009625
5-[(3-Methoxyphenyl)methyl]-7-(4-methylbenzenesulfonyl)-2H,5H,8H-[1,3]dioxolo[4,5-G]quinolin-8-one
CID 16009644
7-((4-chlorophenyl)sulfonyl)-5-(4-methoxybenzyl)-[1,3]dioxolo[4,5-g]quinolin-8(5H)-one
CID 16009646
2-[7-(benzenesulfonyl)-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-5-yl]-N-(4-chlorophenyl)acetamide
CID 16009331

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(4-chlorophenyl)ethylsulfonyl]-6,7-dimethoxyquinolin-4-one?
The IUPAC name of 1-benzyl-3-[2-(4-chlorophenyl)ethylsulfonyl]-6,7-dimethoxyquinolin-4-one (CID 53321991) is 1-benzyl-3-[2-(4-chlorophenyl)ethylsulfonyl]-6,7-dimethoxyquinolin-4-one.
What is the SMILES notation for 1-benzyl-3-[2-(4-chlorophenyl)ethylsulfonyl]-6,7-dimethoxyquinolin-4-one?
The canonical SMILES for 1-benzyl-3-[2-(4-chlorophenyl)ethylsulfonyl]-6,7-dimethoxyquinolin-4-one is COc1cc2c(=O)c(S(=O)(=O)CCc3ccc(Cl)cc3)cn(Cc3ccccc3)c2cc1OC.
What is the InChIKey of 1-benzyl-3-[2-(4-chlorophenyl)ethylsulfonyl]-6,7-dimethoxyquinolin-4-one?
The InChIKey is HMCUPOSITBVBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO5S/c1-32-23-14-21-22(15-24(23)33-2)28(16-19-6-4-3-5-7-19)17-25(26(21)29)34(30,31)13-12-18-8-10-20(27)11-9-18/h3-11,14-15,17H,12-13,16H2,1-2H3.
What are the key properties of 1-benzyl-3-[2-(4-chlorophenyl)ethylsulfonyl]-6,7-dimethoxyquinolin-4-one?
1-benzyl-3-[2-(4-chlorophenyl)ethylsulfonyl]-6,7-dimethoxyquinolin-4-one has a molecular weight of 498.00 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(4-chlorophenyl)ethylsulfonyl]-6,7-dimethoxyquinolin-4-one is sourced from PubChem (CID 53321991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).