5-[[2-(ethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide

C21H19F3IN5O3S — CID 156808768

IUPAC5-[[2-(ethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESCCNS(=O)(=O)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)cc2F)c1F
InChIInChI=1S/C21H19F3IN5O3S/c1-2-28-34(32,33)30-21-19(24)11(5-6-27-21)7-12-8-14(20(26)31)18(10-15(12)22)29-17-4-3-13(25)9-16(17)23/h3-6,8-10,28-29H,2,7H2,1H3,(H2,26,31)(H,27,30)
InChIKeyGPQZSOKVRXFLTO-UHFFFAOYSA-N
MW605.38 g/mol
LogP3.80
Rot. Bonds9

About 5-[[2-(ethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide

5-[[2-(ethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 156808768) has the molecular formula C21H19F3IN5O3S and a molecular weight of 605.38 g/mol. Its IUPAC name is 5-[[2-(ethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

Compound Name5-[[2-(ethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
PubChem CID156808768
Molecular FormulaC21H19F3IN5O3S
Molecular Weight605.38 g/mol
Exact Mass605.02
IUPAC Name5-[[2-(ethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESCCNS(=O)(=O)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)cc2F)c1F
InChIInChI=1S/C21H19F3IN5O3S/c1-2-28-34(32,33)30-21-19(24)11(5-6-27-21)7-12-8-14(20(26)31)18(10-15(12)22)29-17-4-3-13(25)9-16(17)23/h3-6,8-10,28-29H,2,7H2,1H3,(H2,26,31)(H,27,30)
InChIKeyGPQZSOKVRXFLTO-UHFFFAOYSA-N
XLogP3.80
TPSA126.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.38
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[4-fluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]amino]carbamate
CID 177168334
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-prop-2-ynylbenzohydrazide
CID 177168338
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-propan-2-ylbenzohydrazide
CID 177168327
2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide
CID 156808808
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-methylanilino)-5-[[3-fluoro-2-(propan-2-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide
CID 167289384
2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide
CID 156808716
5-[[2-(but-1-en-2-ylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide
CID 170230658
2-(2,4-dimethylanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide
CID 167289688
4-(2-fluoro-4-iodoanilino)-1-[[3-fluoro-2-[(1-methylcyclobutyl)sulfamoylamino]-4-pyridinyl]methyl]-5-methyl-6-oxopyridine-3-carboxamide
CID 156808978
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-(oxan-4-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide
CID 167289383
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 5-[[2-(ethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The IUPAC name of 5-[[2-(ethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide (CID 156808768) is 5-[[2-(ethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide.
What is the SMILES notation for 5-[[2-(ethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The canonical SMILES for 5-[[2-(ethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide is CCNS(=O)(=O)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)cc2F)c1F.
What is the InChIKey of 5-[[2-(ethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The InChIKey is GPQZSOKVRXFLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3IN5O3S/c1-2-28-34(32,33)30-21-19(24)11(5-6-27-21)7-12-8-14(20(26)31)18(10-15(12)22)29-17-4-3-13(25)9-16(17)23/h3-6,8-10,28-29H,2,7H2,1H3,(H2,26,31)(H,27,30).
What are the key properties of 5-[[2-(ethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide?
5-[[2-(ethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 605.38 g/mol, XLogP of 3.80, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(ethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 156808768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).