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

C21H18F3IN4O3S — CID 156808738

IUPAC3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-(methylsulfamoylamino)phenyl]methyl]benzamide
SMILESCNS(=O)(=O)Nc1cccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)c(F)c2F)c1
InChIInChI=1S/C21H18F3IN4O3S/c1-27-33(31,32)29-14-4-2-3-11(8-14)7-12-9-15(21(26)30)20(19(24)18(12)23)28-17-6-5-13(25)10-16(17)22/h2-6,8-10,27-29H,7H2,1H3,(H2,26,30)
InChIKeyBOUKILWEXWLSRJ-UHFFFAOYSA-N
MW590.37 g/mol
LogP4.02
Rot. Bonds8

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

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-(methylsulfamoylamino)phenyl]methyl]benzamide (PubChem CID 156808738) has the molecular formula C21H18F3IN4O3S and a molecular weight of 590.37 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-(methylsulfamoylamino)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-(methylsulfamoylamino)phenyl]methyl]benzamide
PubChem CID156808738
Molecular FormulaC21H18F3IN4O3S
Molecular Weight590.37 g/mol
Exact Mass590.01
IUPAC Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-(methylsulfamoylamino)phenyl]methyl]benzamide
SMILESCNS(=O)(=O)Nc1cccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)c(F)c2F)c1
InChIInChI=1S/C21H18F3IN4O3S/c1-27-33(31,32)29-14-4-2-3-11(8-14)7-12-9-15(21(26)30)20(19(24)18(12)23)28-17-6-5-13(25)10-16(17)22/h2-6,8-10,27-29H,7H2,1H3,(H2,26,30)
InChIKeyBOUKILWEXWLSRJ-UHFFFAOYSA-N
XLogP4.02
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.37
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-(ethylsulfonylamino)phenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808979
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
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methanesulfonamido)phenyl]methyl]-N-methoxybenzamide
CID 156808803
6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide
CID 177378974
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-[2-methoxyethyl(sulfamoyl)amino]-4-pyridinyl]methyl]benzamide
CID 175291124
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-propan-2-ylbenzohydrazide
CID 177168327
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-prop-2-ynylbenzohydrazide
CID 177168338
2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide
CID 156808716
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 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-(methylsulfamoylamino)phenyl]methyl]benzamide?
The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-(methylsulfamoylamino)phenyl]methyl]benzamide (CID 156808738) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-(methylsulfamoylamino)phenyl]methyl]benzamide.
What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-(methylsulfamoylamino)phenyl]methyl]benzamide?
The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-(methylsulfamoylamino)phenyl]methyl]benzamide is CNS(=O)(=O)Nc1cccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)c(F)c2F)c1.
What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-(methylsulfamoylamino)phenyl]methyl]benzamide?
The InChIKey is BOUKILWEXWLSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3IN4O3S/c1-27-33(31,32)29-14-4-2-3-11(8-14)7-12-9-15(21(26)30)20(19(24)18(12)23)28-17-6-5-13(25)10-16(17)22/h2-6,8-10,27-29H,7H2,1H3,(H2,26,30).
What are the key properties of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-(methylsulfamoylamino)phenyl]methyl]benzamide?
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-(methylsulfamoylamino)phenyl]methyl]benzamide has a molecular weight of 590.37 g/mol, XLogP of 4.02, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-(methylsulfamoylamino)phenyl]methyl]benzamide is sourced from PubChem (CID 156808738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).