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

C20H27F3N2O5S — CID 68871247

IUPACmethyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoate
SMILESCOC(=O)C(C)(C)S(=O)(=O)c1ccc2c(c1)nc(CC(C)(C)C)n2CCOC(F)(F)F
InChIInChI=1S/C20H27F3N2O5S/c1-18(2,3)12-16-24-14-11-13(31(27,28)19(4,5)17(26)29-6)7-8-15(14)25(16)9-10-30-20(21,22)23/h7-8,11H,9-10,12H2,1-6H3
InChIKeyNLRGKULHYFQPMU-UHFFFAOYSA-N
MW464.51 g/mol
LogP3.89
Rot. Bonds7

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

methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoate (PubChem CID 68871247) has the molecular formula C20H27F3N2O5S and a molecular weight of 464.51 g/mol. Its IUPAC name is methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoate
PubChem CID68871247
Molecular FormulaC20H27F3N2O5S
Molecular Weight464.51 g/mol
Exact Mass464.16
IUPAC Namemethyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoate
SMILESCOC(=O)C(C)(C)S(=O)(=O)c1ccc2c(c1)nc(CC(C)(C)C)n2CCOC(F)(F)F
InChIInChI=1S/C20H27F3N2O5S/c1-18(2,3)12-16-24-14-11-13(31(27,28)19(4,5)17(26)29-6)7-8-15(14)25(16)9-10-30-20(21,22)23/h7-8,11H,9-10,12H2,1-6H3
InChIKeyNLRGKULHYFQPMU-UHFFFAOYSA-N
XLogP3.89
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.89
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]sulfonyl-2-methylpropanoate?
The IUPAC name of methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoate (CID 68871247) is methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoate.
What is the SMILES notation for methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoate?
The canonical SMILES for methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoate is COC(=O)C(C)(C)S(=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]sulfonyl-2-methylpropanoate?
The InChIKey is NLRGKULHYFQPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O5S/c1-18(2,3)12-16-24-14-11-13(31(27,28)19(4,5)17(26)29-6)7-8-15(14)25(16)9-10-30-20(21,22)23/h7-8,11H,9-10,12H2,1-6H3.
What are the key properties of methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoate?
methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoate has a molecular weight of 464.51 g/mol, XLogP of 3.89, 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]sulfonyl-2-methylpropanoate is sourced from PubChem (CID 68871247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).