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

C23H19F5IN3O3S — CID 156808773

IUPAC3,4-difluoro-5-[[2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]methyl]-2-(2-fluoro-4-iodoanilino)benzamide
SMILESNC(=O)c1cc(Cc2cccc(NS(=O)(=O)CCCF)c2F)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C23H19F5IN3O3S/c24-7-2-8-36(34,35)32-18-4-1-3-12(19(18)26)9-13-10-15(23(30)33)22(21(28)20(13)27)31-17-6-5-14(29)11-16(17)25/h1,3-6,10-11,31-32H,2,7-9H2,(H2,30,33)
InChIKeyJGXHQMQPGIDNQB-UHFFFAOYSA-N
MW639.38 g/mol
LogP5.38
Rot. Bonds10

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

3,4-difluoro-5-[[2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]methyl]-2-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 156808773) has the molecular formula C23H19F5IN3O3S and a molecular weight of 639.38 g/mol. Its IUPAC name is 3,4-difluoro-5-[[2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]methyl]-2-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

Compound Name3,4-difluoro-5-[[2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]methyl]-2-(2-fluoro-4-iodoanilino)benzamide
PubChem CID156808773
Molecular FormulaC23H19F5IN3O3S
Molecular Weight639.38 g/mol
Exact Mass639.01
IUPAC Name3,4-difluoro-5-[[2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]methyl]-2-(2-fluoro-4-iodoanilino)benzamide
SMILESNC(=O)c1cc(Cc2cccc(NS(=O)(=O)CCCF)c2F)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C23H19F5IN3O3S/c24-7-2-8-36(34,35)32-18-4-1-3-12(19(18)26)9-13-10-15(23(30)33)22(21(28)20(13)27)31-17-6-5-14(29)11-16(17)25/h1,3-6,10-11,31-32H,2,7-9H2,(H2,30,33)
InChIKeyJGXHQMQPGIDNQB-UHFFFAOYSA-N
XLogP5.38
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.38
LogP ≤ 55.38
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

5-[[3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808839
5-[[3-(cyclopropylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808795
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-(methylsulfamoylamino)phenyl]methyl]benzamide
CID 156808738
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-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]-N-methoxybenzamide
CID 156808854
2-(2-chloro-4-iodoanilino)-5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 156808883
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-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
N-[(1R)-2,2-difluorocyclopropyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide
CID 175699256
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-prop-2-ynylbenzohydrazide
CID 177168338

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-[[2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]methyl]-2-(2-fluoro-4-iodoanilino)benzamide?
The IUPAC name of 3,4-difluoro-5-[[2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]methyl]-2-(2-fluoro-4-iodoanilino)benzamide (CID 156808773) is 3,4-difluoro-5-[[2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]methyl]-2-(2-fluoro-4-iodoanilino)benzamide.
What is the SMILES notation for 3,4-difluoro-5-[[2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]methyl]-2-(2-fluoro-4-iodoanilino)benzamide?
The canonical SMILES for 3,4-difluoro-5-[[2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]methyl]-2-(2-fluoro-4-iodoanilino)benzamide is NC(=O)c1cc(Cc2cccc(NS(=O)(=O)CCCF)c2F)c(F)c(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of 3,4-difluoro-5-[[2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]methyl]-2-(2-fluoro-4-iodoanilino)benzamide?
The InChIKey is JGXHQMQPGIDNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5IN3O3S/c24-7-2-8-36(34,35)32-18-4-1-3-12(19(18)26)9-13-10-15(23(30)33)22(21(28)20(13)27)31-17-6-5-14(29)11-16(17)25/h1,3-6,10-11,31-32H,2,7-9H2,(H2,30,33).
What are the key properties of 3,4-difluoro-5-[[2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]methyl]-2-(2-fluoro-4-iodoanilino)benzamide?
3,4-difluoro-5-[[2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]methyl]-2-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 639.38 g/mol, XLogP of 5.38, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-[[2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]methyl]-2-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 156808773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).