2-(2,4-dimethylanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide

C22H22F3N5O3S — CID 167289688

IUPAC2-(2,4-dimethylanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide
SMILESCNS(=O)(=O)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(C)cc3C)c(F)c2F)c1F
InChIInChI=1S/C22H22F3N5O3S/c1-11-4-5-16(12(2)8-11)29-20-15(21(26)31)10-14(17(23)19(20)25)9-13-6-7-28-22(18(13)24)30-34(32,33)27-3/h4-8,10,27,29H,9H2,1-3H3,(H2,26,31)(H,28,30)
InChIKeyFLGXLANHMBLKTK-UHFFFAOYSA-N
MW493.51 g/mol
LogP3.43
Rot. Bonds8

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

2-(2,4-dimethylanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide (PubChem CID 167289688) has the molecular formula C22H22F3N5O3S and a molecular weight of 493.51 g/mol. Its IUPAC name is 2-(2,4-dimethylanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name2-(2,4-dimethylanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide
PubChem CID167289688
Molecular FormulaC22H22F3N5O3S
Molecular Weight493.51 g/mol
Exact Mass493.14
IUPAC Name2-(2,4-dimethylanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide
SMILESCNS(=O)(=O)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(C)cc3C)c(F)c2F)c1F
InChIInChI=1S/C22H22F3N5O3S/c1-11-4-5-16(12(2)8-11)29-20-15(21(26)31)10-14(17(23)19(20)25)9-13-6-7-28-22(18(13)24)30-34(32,33)27-3/h4-8,10,27,29H,9H2,1-3H3,(H2,26,31)(H,28,30)
InChIKeyFLGXLANHMBLKTK-UHFFFAOYSA-N
XLogP3.43
TPSA126.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-(2,4-dimethylanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide with MolForge

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Related Compounds

3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-(propan-2-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide
CID 167289384
5-[[2-(but-1-en-2-ylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide
CID 170230658
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-(oxan-4-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide
CID 167289383
2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide
CID 156808716
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-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
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-[[methyl(propylamino)amino]sulfanyloxyamino]-4-pyridinyl]methyl]benzamide;sulfane
CID 166677316
N-[(1R)-2,2-difluorocyclopropyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide
CID 175699256
5-[[2-(ethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808768
sodium [4-[[5-carbamoyl-4-(4-cyclopropyl-2-fluoroanilino)-2,3-difluorophenyl]methyl]-3-fluoro-2-pyridinyl]-(methylsulfamoyl)azanide
CID 171904222
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(hydroxyamino)methyl]benzamide;ethane
CID 143173019

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide?
The IUPAC name of 2-(2,4-dimethylanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide (CID 167289688) is 2-(2,4-dimethylanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide.
What is the SMILES notation for 2-(2,4-dimethylanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide?
The canonical SMILES for 2-(2,4-dimethylanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide is CNS(=O)(=O)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(C)cc3C)c(F)c2F)c1F.
What is the InChIKey of 2-(2,4-dimethylanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide?
The InChIKey is FLGXLANHMBLKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3S/c1-11-4-5-16(12(2)8-11)29-20-15(21(26)31)10-14(17(23)19(20)25)9-13-6-7-28-22(18(13)24)30-34(32,33)27-3/h4-8,10,27,29H,9H2,1-3H3,(H2,26,31)(H,28,30).
What are the key properties of 2-(2,4-dimethylanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide?
2-(2,4-dimethylanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide has a molecular weight of 493.51 g/mol, XLogP of 3.43, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide is sourced from PubChem (CID 167289688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).