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

C24H18F2N2O4S — CID 146525008

IUPACN-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C24H18F2N2O4S/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/h3-14,27H,1H2,2H3
InChIKeyQXJBEPFZZOEFGZ-UHFFFAOYSA-N
MW468.48 g/mol
LogP5.16
Rot. Bonds6

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

N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide (PubChem CID 146525008) has the molecular formula C24H18F2N2O4S and a molecular weight of 468.48 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide
PubChem CID146525008
Molecular FormulaC24H18F2N2O4S
Molecular Weight468.48 g/mol
Exact Mass468.10
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C24H18F2N2O4S/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/h3-14,27H,1H2,2H3
InChIKeyQXJBEPFZZOEFGZ-UHFFFAOYSA-N
XLogP5.16
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide (CID 146525008) is N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide is C=CS(=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]ethenesulfonamide?
The InChIKey is QXJBEPFZZOEFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O4S/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/h3-14,27H,1H2,2H3.
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide?
N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide has a molecular weight of 468.48 g/mol, XLogP of 5.16, 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]ethenesulfonamide is sourced from PubChem (CID 146525008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).