N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide

C25H17F2N3O4S — CID 146575843

IUPACN-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(C#N)ccc23)c1
InChIInChI=1S/C25H17F2N3O4S/c1-3-35(32,33)29-17-6-9-23(34-24-8-5-16(26)11-22(24)27)19(12-17)21-14-30(2)25(31)20-10-15(13-28)4-7-18(20)21/h3-12,14,29H,1H2,2H3
InChIKeyOEXZQSMRDGBFHH-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.03
Rot. Bonds6

About N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide

N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide (PubChem CID 146575843) has the molecular formula C25H17F2N3O4S and a molecular weight of 493.49 g/mol. Its IUPAC name is N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide
PubChem CID146575843
Molecular FormulaC25H17F2N3O4S
Molecular Weight493.49 g/mol
Exact Mass493.09
IUPAC NameN-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(C#N)ccc23)c1
InChIInChI=1S/C25H17F2N3O4S/c1-3-35(32,33)29-17-6-9-23(34-24-8-5-16(26)11-22(24)27)19(12-17)21-14-30(2)25(31)20-10-15(13-28)4-7-18(20)21/h3-12,14,29H,1H2,2H3
InChIKeyOEXZQSMRDGBFHH-UHFFFAOYSA-N
XLogP5.03
TPSA101.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(7-cyclopropyl-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide
CID 146575430
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
N-[4-(2,4-difluorophenoxy)-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]ethenesulfonamide
CID 157238786
N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxophthalazin-1-yl)phenyl]ethenesulfonamide
CID 146575542
N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(4-fluorophenoxy)phenyl]ethenesulfonamide
CID 160859383
N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]phenyl]ethenesulfonamide
CID 163760302
N-[4-(2,4-difluorophenoxy)-3-(5-methyl-4-oxo-2-propan-2-yloxypyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 134512215
N-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide
CID 146575873
N-[4-(2,4-difluorophenoxy)-3-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]methanesulfonamide
CID 118021474
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid
CID 155457492
7-[2-(2,4-difluorophenoxy)-5-(methylamino)phenyl]-5-methyl-1H-pyrrolo[3,2-c]pyridin-4-one
CID 134512417
N-[3-[5-amino-4-(ethyliminomethyl)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
CID 134512499

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide?
The IUPAC name of N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide (CID 146575843) is N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide.
What is the SMILES notation for N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide?
The canonical SMILES for N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide is C=CS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(C#N)ccc23)c1.
What is the InChIKey of N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide?
The InChIKey is OEXZQSMRDGBFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N3O4S/c1-3-35(32,33)29-17-6-9-23(34-24-8-5-16(26)11-22(24)27)19(12-17)21-14-30(2)25(31)20-10-15(13-28)4-7-18(20)21/h3-12,14,29H,1H2,2H3.
What are the key properties of N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide?
N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide has a molecular weight of 493.49 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide is sourced from PubChem (CID 146575843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).