3-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]amino]-2-methylbenzamide

C22H19ClFN3O4S — CID 53281172

IUPAC3-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]amino]-2-methylbenzamide
SMILESCc1c(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cccc1C(N)=O
InChIInChI=1S/C22H19ClFN3O4S/c1-14-17(22(25)29)8-5-9-20(14)26-21(28)13-27(15-10-11-19(24)18(23)12-15)32(30,31)16-6-3-2-4-7-16/h2-12H,13H2,1H3,(H2,25,29)(H,26,28)
InChIKeyNNWSLAYWLDGBEI-UHFFFAOYSA-N
MW475.93 g/mol
LogP3.72
Rot. Bonds7

About 3-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]amino]-2-methylbenzamide

3-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]amino]-2-methylbenzamide (PubChem CID 53281172) has the molecular formula C22H19ClFN3O4S and a molecular weight of 475.93 g/mol. Its IUPAC name is 3-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]amino]-2-methylbenzamide.

Molecular Properties

Compound Name3-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]amino]-2-methylbenzamide
PubChem CID53281172
Molecular FormulaC22H19ClFN3O4S
Molecular Weight475.93 g/mol
Exact Mass475.08
IUPAC Name3-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]amino]-2-methylbenzamide
SMILESCc1c(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cccc1C(N)=O
InChIInChI=1S/C22H19ClFN3O4S/c1-14-17(22(25)29)8-5-9-20(14)26-21(28)13-27(15-10-11-19(24)18(23)12-15)32(30,31)16-6-3-2-4-7-16/h2-12H,13H2,1H3,(H2,25,29)(H,26,28)
InChIKeyNNWSLAYWLDGBEI-UHFFFAOYSA-N
XLogP3.72
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]amino]benzamide
CID 126032099
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2-methoxyphenyl)acetamide
CID 53281272
3-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-2-methylbenzamide
CID 53280339
2-methyl-3-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 53279437
3-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-2-methylbenzamide
CID 53280491
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,3-dimethylphenyl)acetamide
CID 126031181
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(4-ethylphenyl)acetamide
CID 53281300
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(4-propan-2-ylphenyl)acetamide
CID 53281200
methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-2-methylbenzoate
CID 126329816
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(4-chloro-2-methylphenyl)acetamide
CID 51343741
methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate
CID 126331204
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 53281411

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]amino]-2-methylbenzamide?
The IUPAC name of 3-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]amino]-2-methylbenzamide (CID 53281172) is 3-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]amino]-2-methylbenzamide.
What is the SMILES notation for 3-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]amino]-2-methylbenzamide?
The canonical SMILES for 3-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]amino]-2-methylbenzamide is Cc1c(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cccc1C(N)=O.
What is the InChIKey of 3-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]amino]-2-methylbenzamide?
The InChIKey is NNWSLAYWLDGBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O4S/c1-14-17(22(25)29)8-5-9-20(14)26-21(28)13-27(15-10-11-19(24)18(23)12-15)32(30,31)16-6-3-2-4-7-16/h2-12H,13H2,1H3,(H2,25,29)(H,26,28).
What are the key properties of 3-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]amino]-2-methylbenzamide?
3-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]amino]-2-methylbenzamide has a molecular weight of 475.93 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]amino]-2-methylbenzamide is sourced from PubChem (CID 53281172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).