N-[4-(4-chloro-3-fluoroanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide

C24H19ClFN3O3S — CID 146575913

IUPACN-[4-(4-chloro-3-fluoroanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(Nc2ccc(Cl)c(F)c2)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C24H19ClFN3O3S/c1-3-33(31,32)28-16-9-11-23(27-15-8-10-21(25)22(26)13-15)19(12-16)20-14-29(2)24(30)18-7-5-4-6-17(18)20/h3-14,27-28H,1H2,2H3
InChIKeyXXQRUQLRNJXSJF-UHFFFAOYSA-N
MW483.95 g/mol
LogP5.63
Rot. Bonds6

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

N-[4-(4-chloro-3-fluoroanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide (PubChem CID 146575913) has the molecular formula C24H19ClFN3O3S and a molecular weight of 483.95 g/mol. Its IUPAC name is N-[4-(4-chloro-3-fluoroanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-chloro-3-fluoroanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide
PubChem CID146575913
Molecular FormulaC24H19ClFN3O3S
Molecular Weight483.95 g/mol
Exact Mass483.08
IUPAC NameN-[4-(4-chloro-3-fluoroanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(Nc2ccc(Cl)c(F)c2)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C24H19ClFN3O3S/c1-3-33(31,32)28-16-9-11-23(27-15-8-10-21(25)22(26)13-15)19(12-16)20-14-29(2)24(30)18-7-5-4-6-17(18)20/h3-14,27-28H,1H2,2H3
InChIKeyXXQRUQLRNJXSJF-UHFFFAOYSA-N
XLogP5.63
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.95
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide
CID 146575873
N-[4-(4-chloroanilino)-3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]ethenesulfonamide
CID 146576594
N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide
CID 163939863
N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenesulfonamide
CID 157053563
N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146574258
N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-(4-methylanilino)phenyl]ethenesulfonamide
CID 146575652
4-[5-(ethenylsulfonylamino)-2-(4-fluoro-2,6-dimethylanilino)phenyl]-N-ethyl-6-methyl-7-oxofuro[2,3-c]pyridine-2-carboxamide
CID 146575638
N-[3-(4-fluoroanilino)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]ethenesulfonamide
CID 146575658
4-[2-(2,4-difluoroanilino)-5-prop-2-enoylphenyl]-2-methylisoquinolin-1-one
CID 146576624
N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide
CID 146575843
N-[3-(7-cyclopropyl-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide
CID 146575430
N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate
CID 162317440

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-3-fluoroanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide?
The IUPAC name of N-[4-(4-chloro-3-fluoroanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide (CID 146575913) is N-[4-(4-chloro-3-fluoroanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide.
What is the SMILES notation for N-[4-(4-chloro-3-fluoroanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide?
The canonical SMILES for N-[4-(4-chloro-3-fluoroanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide is C=CS(=O)(=O)Nc1ccc(Nc2ccc(Cl)c(F)c2)c(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of N-[4-(4-chloro-3-fluoroanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide?
The InChIKey is XXQRUQLRNJXSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O3S/c1-3-33(31,32)28-16-9-11-23(27-15-8-10-21(25)22(26)13-15)19(12-16)20-14-29(2)24(30)18-7-5-4-6-17(18)20/h3-14,27-28H,1H2,2H3.
What are the key properties of N-[4-(4-chloro-3-fluoroanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide?
N-[4-(4-chloro-3-fluoroanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide has a molecular weight of 483.95 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-3-fluoroanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide is sourced from PubChem (CID 146575913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).