3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methanesulfonamido)phenyl]methyl]-N-methoxybenzamide

C22H18F4IN3O4S — CID 156808803

IUPAC3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methanesulfonamido)phenyl]methyl]-N-methoxybenzamide
SMILESCONC(=O)c1cc(Cc2cccc(NS(C)(=O)=O)c2F)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C22H18F4IN3O4S/c1-34-29-22(31)14-9-12(8-11-4-3-5-17(18(11)24)30-35(2,32)33)19(25)20(26)21(14)28-16-7-6-13(27)10-15(16)23/h3-7,9-10,28,30H,8H2,1-2H3,(H,29,31)
InChIKeyOZMFPIJIZRXMPR-UHFFFAOYSA-N
MW623.37 g/mol
LogP4.84
Rot. Bonds8

About 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methanesulfonamido)phenyl]methyl]-N-methoxybenzamide

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methanesulfonamido)phenyl]methyl]-N-methoxybenzamide (PubChem CID 156808803) has the molecular formula C22H18F4IN3O4S and a molecular weight of 623.37 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methanesulfonamido)phenyl]methyl]-N-methoxybenzamide.

Molecular Properties

Compound Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methanesulfonamido)phenyl]methyl]-N-methoxybenzamide
PubChem CID156808803
Molecular FormulaC22H18F4IN3O4S
Molecular Weight623.37 g/mol
Exact Mass623.00
IUPAC Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methanesulfonamido)phenyl]methyl]-N-methoxybenzamide
SMILESCONC(=O)c1cc(Cc2cccc(NS(C)(=O)=O)c2F)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C22H18F4IN3O4S/c1-34-29-22(31)14-9-12(8-11-4-3-5-17(18(11)24)30-35(2,32)33)19(25)20(26)21(14)28-16-7-6-13(27)10-15(16)23/h3-7,9-10,28,30H,8H2,1-2H3,(H,29,31)
InChIKeyOZMFPIJIZRXMPR-UHFFFAOYSA-N
XLogP4.84
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.37
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]-N-methoxybenzamide
CID 156808854
5-[[3-(cyclopropylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808795
3,4-difluoro-5-[[2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]methyl]-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808773
5-[[3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808839
2-(2-chloro-4-iodoanilino)-5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 156808883
5-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methoxybenzamide
CID 176716521
2-(4-bromo-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxybenzamide
CID 156808833
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-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-propan-2-ylbenzohydrazide
CID 177168327
5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808935
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-[[3-fluoro-2-[2-methoxyethyl(sulfamoyl)amino]-4-pyridinyl]methyl]benzamide
CID 175291124

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methanesulfonamido)phenyl]methyl]-N-methoxybenzamide?
The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methanesulfonamido)phenyl]methyl]-N-methoxybenzamide (CID 156808803) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methanesulfonamido)phenyl]methyl]-N-methoxybenzamide.
What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methanesulfonamido)phenyl]methyl]-N-methoxybenzamide?
The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methanesulfonamido)phenyl]methyl]-N-methoxybenzamide is CONC(=O)c1cc(Cc2cccc(NS(C)(=O)=O)c2F)c(F)c(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methanesulfonamido)phenyl]methyl]-N-methoxybenzamide?
The InChIKey is OZMFPIJIZRXMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4IN3O4S/c1-34-29-22(31)14-9-12(8-11-4-3-5-17(18(11)24)30-35(2,32)33)19(25)20(26)21(14)28-16-7-6-13(27)10-15(16)23/h3-7,9-10,28,30H,8H2,1-2H3,(H,29,31).
What are the key properties of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methanesulfonamido)phenyl]methyl]-N-methoxybenzamide?
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methanesulfonamido)phenyl]methyl]-N-methoxybenzamide has a molecular weight of 623.37 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methanesulfonamido)phenyl]methyl]-N-methoxybenzamide is sourced from PubChem (CID 156808803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).