2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide

C22H18F2IN3O4S — CID 66919704

IUPAC2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
SMILESNC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(S(=O)(=O)C2CC2)c1N
InChIInChI=1S/C22H18F2IN3O4S/c23-11-8-16(28-15-7-4-12(25)10-14(15)24)20(22(27)29)18(9-11)32-17-2-1-3-19(21(17)26)33(30,31)13-5-6-13/h1-4,7-10,13,28H,5-6,26H2,(H2,27,29)
InChIKeyYQYDVWHEVFTOPF-UHFFFAOYSA-N
MW585.37 g/mol
LogP4.72
Rot. Bonds7

About 2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide

2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 66919704) has the molecular formula C22H18F2IN3O4S and a molecular weight of 585.37 g/mol. Its IUPAC name is 2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

Compound Name2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
PubChem CID66919704
Molecular FormulaC22H18F2IN3O4S
Molecular Weight585.37 g/mol
Exact Mass585.00
IUPAC Name2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
SMILESNC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(S(=O)(=O)C2CC2)c1N
InChIInChI=1S/C22H18F2IN3O4S/c23-11-8-16(28-15-7-4-12(25)10-14(15)24)20(22(27)29)18(9-11)32-17-2-1-3-19(21(17)26)33(30,31)13-5-6-13/h1-4,7-10,13,28H,5-6,26H2,(H2,27,29)
InChIKeyYQYDVWHEVFTOPF-UHFFFAOYSA-N
XLogP4.72
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.37
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909312
[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
CID 150134423
2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909305
2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 67413643
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[4-fluoro-3-(sulfamoylamino)phenoxy]benzamide
CID 127040981
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
[4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid
CID 140561749
2-[4-amino-4-(dimethylsulfamoyl)cyclohexyl]oxy-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66919677
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide
CID 66919915
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide
CID 46196196
methyl 4-[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]anilino]-4-oxobutanoate
CID 46196200

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The IUPAC name of 2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide (CID 66919704) is 2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide.
What is the SMILES notation for 2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The canonical SMILES for 2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide is NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(S(=O)(=O)C2CC2)c1N.
What is the InChIKey of 2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The InChIKey is YQYDVWHEVFTOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2IN3O4S/c23-11-8-16(28-15-7-4-12(25)10-14(15)24)20(22(27)29)18(9-11)32-17-2-1-3-19(21(17)26)33(30,31)13-5-6-13/h1-4,7-10,13,28H,5-6,26H2,(H2,27,29).
What are the key properties of 2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 585.37 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 66919704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).