methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetate

C18H23F3N2O5S — CID 91095118

IUPACmethyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc2c(c1)nc(CC(C)(C)C)n2CCOC(F)(F)F
InChIInChI=1S/C18H23F3N2O5S/c1-17(2,3)10-15-22-13-9-12(29(25,26)11-16(24)27-4)5-6-14(13)23(15)7-8-28-18(19,20)21/h5-6,9H,7-8,10-11H2,1-4H3
InChIKeyBARNWMDBVQAJLH-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.11
Rot. Bonds7

About methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetate

methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetate (PubChem CID 91095118) has the molecular formula C18H23F3N2O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetate
PubChem CID91095118
Molecular FormulaC18H23F3N2O5S
Molecular Weight436.45 g/mol
Exact Mass436.13
IUPAC Namemethyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc2c(c1)nc(CC(C)(C)C)n2CCOC(F)(F)F
InChIInChI=1S/C18H23F3N2O5S/c1-17(2,3)10-15-22-13-9-12(29(25,26)11-16(24)27-4)5-6-14(13)23(15)7-8-28-18(19,20)21/h5-6,9H,7-8,10-11H2,1-4H3
InChIKeyBARNWMDBVQAJLH-UHFFFAOYSA-N
XLogP3.11
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetate?
The IUPAC name of methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetate (CID 91095118) is methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetate.
What is the SMILES notation for methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetate?
The canonical SMILES for methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetate is COC(=O)CS(=O)(=O)c1ccc2c(c1)nc(CC(C)(C)C)n2CCOC(F)(F)F.
What is the InChIKey of methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetate?
The InChIKey is BARNWMDBVQAJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O5S/c1-17(2,3)10-15-22-13-9-12(29(25,26)11-16(24)27-4)5-6-14(13)23(15)7-8-28-18(19,20)21/h5-6,9H,7-8,10-11H2,1-4H3.
What are the key properties of methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetate?
methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetate has a molecular weight of 436.45 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetate is sourced from PubChem (CID 91095118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).