[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

C21H21F3N4O5S — CID 16543456

IUPAC[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESCc1ccc(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H21F3N4O5S/c1-13-8-9-14(10-17(13)34(31,32)27(2)3)25-18(29)12-33-19(30)11-28-16-7-5-4-6-15(16)26-20(28)21(22,23)24/h4-10H,11-12H2,1-3H3,(H,25,29)
InChIKeyHGXLPLMIWGMCRI-UHFFFAOYSA-N
MW498.48 g/mol
LogP2.80
Rot. Bonds7

About [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (PubChem CID 16543456) has the molecular formula C21H21F3N4O5S and a molecular weight of 498.48 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
PubChem CID16543456
Molecular FormulaC21H21F3N4O5S
Molecular Weight498.48 g/mol
Exact Mass498.12
IUPAC Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESCc1ccc(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H21F3N4O5S/c1-13-8-9-14(10-17(13)34(31,32)27(2)3)25-18(29)12-33-19(30)11-28-16-7-5-4-6-15(16)26-20(28)21(22,23)24/h4-10H,11-12H2,1-3H3,(H,25,29)
InChIKeyHGXLPLMIWGMCRI-UHFFFAOYSA-N
XLogP2.80
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 29242867
N-[4-(dimethylsulfamoyl)phenyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 26196060
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 26721864
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4541562
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 29348413
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 29315136
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 3540425
[2-(benzylamino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4779634
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 16542330
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4235992
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methyl-2-phenylquinoline-4-carboxylate
CID 16543286
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 35590082

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (CID 16543456) is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is Cc1ccc(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1S(=O)(=O)N(C)C.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The InChIKey is HGXLPLMIWGMCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O5S/c1-13-8-9-14(10-17(13)34(31,32)27(2)3)25-18(29)12-33-19(30)11-28-16-7-5-4-6-15(16)26-20(28)21(22,23)24/h4-10H,11-12H2,1-3H3,(H,25,29).
What are the key properties of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate has a molecular weight of 498.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 16543456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).