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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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).