4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide

C19H20F2IN3O4S — CID 66919915

IUPAC4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide
SMILESCS(=O)(=O)N1CCCC1COc1cc(F)cc(Nc2ccc(I)cc2F)c1C(N)=O
InChIInChI=1S/C19H20F2IN3O4S/c1-30(27,28)25-6-2-3-13(25)10-29-17-8-11(20)7-16(18(17)19(23)26)24-15-5-4-12(22)9-14(15)21/h4-5,7-9,13,24H,2-3,6,10H2,1H3,(H2,23,26)
InChIKeyXEUSGKAWDGIKEG-UHFFFAOYSA-N
MW551.35 g/mol
LogP3.21
Rot. Bonds7

About 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide

4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide (PubChem CID 66919915) has the molecular formula C19H20F2IN3O4S and a molecular weight of 551.35 g/mol. Its IUPAC name is 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide.

Molecular Properties

Compound Name4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide
PubChem CID66919915
Molecular FormulaC19H20F2IN3O4S
Molecular Weight551.35 g/mol
Exact Mass551.02
IUPAC Name4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide
SMILESCS(=O)(=O)N1CCCC1COc1cc(F)cc(Nc2ccc(I)cc2F)c1C(N)=O
InChIInChI=1S/C19H20F2IN3O4S/c1-30(27,28)25-6-2-3-13(25)10-29-17-8-11(20)7-16(18(17)19(23)26)24-15-5-4-12(22)9-14(15)21/h4-5,7-9,13,24H,2-3,6,10H2,1H3,(H2,23,26)
InChIKeyXEUSGKAWDGIKEG-UHFFFAOYSA-N
XLogP3.21
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.35
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide
CID 58146014
3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid
CID 66909221
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide
CID 66909315
2-[[4-[bis(2-methoxyethyl)sulfamoyl]morpholin-2-yl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 58145963
2-[4-amino-4-(dimethylsulfamoyl)cyclohexyl]oxy-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66919677
tert-butyl (2S)-2-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 58145941
2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 46195696
2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 71580064
2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66919704
[4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid
CID 140561749
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide
CID 46196196
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 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide?
The IUPAC name of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide (CID 66919915) is 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide.
What is the SMILES notation for 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide?
The canonical SMILES for 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide is CS(=O)(=O)N1CCCC1COc1cc(F)cc(Nc2ccc(I)cc2F)c1C(N)=O.
What is the InChIKey of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide?
The InChIKey is XEUSGKAWDGIKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2IN3O4S/c1-30(27,28)25-6-2-3-13(25)10-29-17-8-11(20)7-16(18(17)19(23)26)24-15-5-4-12(22)9-14(15)21/h4-5,7-9,13,24H,2-3,6,10H2,1H3,(H2,23,26).
What are the key properties of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide?
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide has a molecular weight of 551.35 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide is sourced from PubChem (CID 66919915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).