4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one

C23H17F2NO4S — CID 118022236

IUPAC4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2ccccc2c1=O
InChIInChI=1S/C23H17F2NO4S/c1-26-13-19(16-5-3-4-6-17(16)23(26)27)18-12-15(31(2,28)29)8-10-21(18)30-22-9-7-14(24)11-20(22)25/h3-13H,1-2H3
InChIKeyBIBKQXXWGSXVCX-UHFFFAOYSA-N
MW441.46 g/mol
LogP4.68
Rot. Bonds4

About 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one

4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one (PubChem CID 118022236) has the molecular formula C23H17F2NO4S and a molecular weight of 441.46 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one
PubChem CID118022236
Molecular FormulaC23H17F2NO4S
Molecular Weight441.46 g/mol
Exact Mass441.08
IUPAC Name4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2ccccc2c1=O
InChIInChI=1S/C23H17F2NO4S/c1-26-13-19(16-5-3-4-6-17(16)23(26)27)18-12-15(31(2,28)29)8-10-21(18)30-22-9-7-14(24)11-20(22)25/h3-13H,1-2H3
InChIKeyBIBKQXXWGSXVCX-UHFFFAOYSA-N
XLogP4.68
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Trotabresib
CID 118021883
(6-(Methylsulfonyl)spiro[chroman-2,4''-piperidine]-1''-yl)(4-(trifluoromethyl)phenyl)methanone
CID 44583354
(S)-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)(5-phenylisoindolin-2-yl)methanone
CID 11569401
N-[(3-methylsulfonylphenyl)methyl]-5-(pentafluoro-lambda6-sulfanyl)-2-phenoxybenzamide
CID 145981712
4,5-difluoro-N-[(1S)-1-(3-methylsulfonylphenyl)ethyl]-2-phenoxybenzamide
CID 145990965
(S)-(4-methylisoindolin-2-yl)(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)methanone
CID 53326451
US10023592, Example 90
CID 118021461
US10023592, Example 186
CID 118021487
US10023592, Example 188
CID 118021664
US10023592, Example 91
CID 118021832
US10023592, Example 387
CID 118021969
US10023592, Example 189
CID 118022054

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one (CID 118022236) is 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2ccccc2c1=O.
What is the InChIKey of 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one?
The InChIKey is BIBKQXXWGSXVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2NO4S/c1-26-13-19(16-5-3-4-6-17(16)23(26)27)18-12-15(31(2,28)29)8-10-21(18)30-22-9-7-14(24)11-20(22)25/h3-13H,1-2H3.
What are the key properties of 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one?
4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one has a molecular weight of 441.46 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 118022236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).