N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide

C24H20F2N2O4S — CID 118022701

IUPACN-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C24H20F2N2O4S/c1-3-33(30,31)27-16-9-11-22(32-23-10-8-15(25)12-21(23)26)19(13-16)20-14-28(2)24(29)18-7-5-4-6-17(18)20/h4-14,27H,3H2,1-2H3
InChIKeyZGAFZOGKXSSCEU-UHFFFAOYSA-N
MW470.50 g/mol
LogP5.04
Rot. Bonds6

About N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide

N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide (PubChem CID 118022701) has the molecular formula C24H20F2N2O4S and a molecular weight of 470.50 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
PubChem CID118022701
Molecular FormulaC24H20F2N2O4S
Molecular Weight470.50 g/mol
Exact Mass470.11
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C24H20F2N2O4S/c1-3-33(30,31)27-16-9-11-22(32-23-10-8-15(25)12-21(23)26)19(13-16)20-14-28(2)24(29)18-7-5-4-6-17(18)20/h4-14,27H,3H2,1-2H3
InChIKeyZGAFZOGKXSSCEU-UHFFFAOYSA-N
XLogP5.04
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

NC-III-49-1
CID 162394475
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)phenyl]ethanesulfonamide
CID 90018193
N-(10,12-difluoro-23-methyl-22-oxo-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-4-yl)ethanesulfonamide
CID 118137789
N-[4-(4-chlorophenoxy)-3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 164607223
N-[4-(2,4-difluorophenoxy)-3-(1-methyl-6-oxo-4-phenylmethoxy-3-pyridinyl)phenyl]ethanesulfonamide
CID 168290328
N-[3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)-4-(4-fluorophenoxy)phenyl]ethanesulfonamide
CID 72548029
N-[4-(2,4-difluorophenoxy)-3-[4-(ethylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide
CID 72548735
N-[4-(2,4-difluorophenoxy)-3-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide
CID 72550116
N-[4-(2,4-difluorophenoxy)-3-[1-methyl-4-(2-methylpropoxy)-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide
CID 90016835
N-[4-(2,4-difluorophenoxy)-3-[2-(3,5-dimethylphenyl)-5-methyl-4-oxofuro[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
CID 168277353
N-[4-(2,4-difluorophenoxy)-3-(5-methyl-4-oxo-2-phenylfuro[3,2-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 168290828
US10023592, Example 100
CID 72375018

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide (CID 118022701) is N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
The InChIKey is ZGAFZOGKXSSCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O4S/c1-3-33(30,31)27-16-9-11-22(32-23-10-8-15(25)12-21(23)26)19(13-16)20-14-28(2)24(29)18-7-5-4-6-17(18)20/h4-14,27H,3H2,1-2H3.
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide has a molecular weight of 470.50 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 118022701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).