5-[[3-(ethylsulfonylamino)phenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

C22H19F3IN3O3S — CID 156808979

IUPAC5-[[3-(ethylsulfonylamino)phenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESCCS(=O)(=O)Nc1cccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)c(F)c2F)c1
InChIInChI=1S/C22H19F3IN3O3S/c1-2-33(31,32)29-15-5-3-4-12(9-15)8-13-10-16(22(27)30)21(20(25)19(13)24)28-18-7-6-14(26)11-17(18)23/h3-7,9-11,28-29H,2,8H2,1H3,(H2,27,30)
InChIKeyGUGQTZDITULCAM-UHFFFAOYSA-N
MW589.38 g/mol
LogP4.90
Rot. Bonds8

About 5-[[3-(ethylsulfonylamino)phenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

5-[[3-(ethylsulfonylamino)phenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 156808979) has the molecular formula C22H19F3IN3O3S and a molecular weight of 589.38 g/mol. Its IUPAC name is 5-[[3-(ethylsulfonylamino)phenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

Compound Name5-[[3-(ethylsulfonylamino)phenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
PubChem CID156808979
Molecular FormulaC22H19F3IN3O3S
Molecular Weight589.38 g/mol
Exact Mass589.01
IUPAC Name5-[[3-(ethylsulfonylamino)phenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESCCS(=O)(=O)Nc1cccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)c(F)c2F)c1
InChIInChI=1S/C22H19F3IN3O3S/c1-2-33(31,32)29-15-5-3-4-12(9-15)8-13-10-16(22(27)30)21(20(25)19(13)24)28-18-7-6-14(26)11-17(18)23/h3-7,9-11,28-29H,2,8H2,1H3,(H2,27,30)
InChIKeyGUGQTZDITULCAM-UHFFFAOYSA-N
XLogP4.90
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.38
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-(methylsulfamoylamino)phenyl]methyl]benzamide
CID 156808738
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]-4-pyridinyl]methyl]benzamide
CID 156808969
3,4-difluoro-5-[[2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]methyl]-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808773
5-[[3-(cyclopropylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808795
5-[[3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808839
2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 46195696
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methanesulfonamido)phenyl]methyl]-N-methoxybenzamide
CID 156808803
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-[2-methoxyethyl(sulfamoyl)amino]-4-pyridinyl]methyl]benzamide
CID 175291124
2-(2-chloro-4-iodoanilino)-5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 156808883
N-[3-[2-amino-3-fluoro-5-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
CID 67073699
N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
CID 67074345
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]-N-methoxybenzamide
CID 156808854

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(ethylsulfonylamino)phenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The IUPAC name of 5-[[3-(ethylsulfonylamino)phenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (CID 156808979) is 5-[[3-(ethylsulfonylamino)phenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.
What is the SMILES notation for 5-[[3-(ethylsulfonylamino)phenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The canonical SMILES for 5-[[3-(ethylsulfonylamino)phenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is CCS(=O)(=O)Nc1cccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)c(F)c2F)c1.
What is the InChIKey of 5-[[3-(ethylsulfonylamino)phenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The InChIKey is GUGQTZDITULCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3IN3O3S/c1-2-33(31,32)29-15-5-3-4-12(9-15)8-13-10-16(22(27)30)21(20(25)19(13)24)28-18-7-6-14(26)11-17(18)23/h3-7,9-11,28-29H,2,8H2,1H3,(H2,27,30).
What are the key properties of 5-[[3-(ethylsulfonylamino)phenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
5-[[3-(ethylsulfonylamino)phenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 589.38 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(ethylsulfonylamino)phenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 156808979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).