2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide

C22H20F2IN3O4S — CID 46195696

IUPAC2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
SMILESCCS(=O)(=O)Nc1cccc(COc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIInChI=1S/C22H20F2IN3O4S/c1-2-33(30,31)28-16-5-3-4-13(8-16)12-32-20-10-14(23)9-19(21(20)22(26)29)27-18-7-6-15(25)11-17(18)24/h3-11,27-28H,2,12H2,1H3,(H2,26,29)
InChIKeyVGWTUBLTDIHQBM-UHFFFAOYSA-N
MW587.39 g/mol
LogP4.75
Rot. Bonds9

About 2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide

2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 46195696) has the molecular formula C22H20F2IN3O4S and a molecular weight of 587.39 g/mol. Its IUPAC name is 2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

Compound Name2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
PubChem CID46195696
Molecular FormulaC22H20F2IN3O4S
Molecular Weight587.39 g/mol
Exact Mass587.02
IUPAC Name2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
SMILESCCS(=O)(=O)Nc1cccc(COc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIInChI=1S/C22H20F2IN3O4S/c1-2-33(30,31)28-16-5-3-4-13(8-16)12-32-20-10-14(23)9-19(21(20)22(26)29)27-18-7-6-15(25)11-17(18)24/h3-11,27-28H,2,12H2,1H3,(H2,26,29)
InChIKeyVGWTUBLTDIHQBM-UHFFFAOYSA-N
XLogP4.75
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.39
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(ethylsulfamoylmethyl)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 118401783
2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909305
N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
CID 67074345
5-[[3-(ethylsulfonylamino)phenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808979
2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 67413643
[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
CID 150134423
2-[1-(benzenesulfonamido)propoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66919495
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide
CID 66919915
2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 71580064
3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid
CID 66909221
methyl 4-[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]anilino]-4-oxobutanoate
CID 46196200
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[4-fluoro-3-(sulfamoylamino)phenoxy]benzamide
CID 127040981

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The IUPAC name of 2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide (CID 46195696) is 2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide.
What is the SMILES notation for 2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The canonical SMILES for 2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide is CCS(=O)(=O)Nc1cccc(COc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1.
What is the InChIKey of 2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The InChIKey is VGWTUBLTDIHQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2IN3O4S/c1-2-33(30,31)28-16-5-3-4-13(8-16)12-32-20-10-14(23)9-19(21(20)22(26)29)27-18-7-6-15(25)11-17(18)24/h3-11,27-28H,2,12H2,1H3,(H2,26,29).
What are the key properties of 2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 587.39 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 46195696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).