1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid

C11H9F3N2O4S — CID 18185363

IUPAC1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid
SMILESCCn1c(C(=O)O)nc2cc(S(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C11H9F3N2O4S/c1-2-16-8-4-3-6(21(19,20)11(12,13)14)5-7(8)15-9(16)10(17)18/h3-5H,2H2,1H3,(H,17,18)
InChIKeyRYDVNOYKRIEKLX-UHFFFAOYSA-N
MW322.26 g/mol
LogP2.05
Rot. Bonds3

About 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid

1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid (PubChem CID 18185363) has the molecular formula C11H9F3N2O4S and a molecular weight of 322.26 g/mol. Its IUPAC name is 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid
PubChem CID18185363
Molecular FormulaC11H9F3N2O4S
Molecular Weight322.26 g/mol
Exact Mass322.02
IUPAC Name1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid
SMILESCCn1c(C(=O)O)nc2cc(S(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C11H9F3N2O4S/c1-2-16-8-4-3-6(21(19,20)11(12,13)14)5-7(8)15-9(16)10(17)18/h3-5H,2H2,1H3,(H,17,18)
InChIKeyRYDVNOYKRIEKLX-UHFFFAOYSA-N
XLogP2.05
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-butyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl)propanoic acid
CID 4868364
1-Ethyl-2-methyl-5-(trifluoromethanesulfonyl)-1H-benzimidazole
CID 594620
3-(5-(dimethylsulfamoyl)-1-methyl-1H-1,3-benzodiazol-2-yl)propanoic acid
CID 3852177
3-[1-butyl-5-(dimethylsulfamoyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
CID 4386570
3-(1-propyl-5-sulfamoyl-1H-1,3-benzodiazol-2-yl)propanoic acid
CID 4961584
3-[1-butyl-5-(diethylsulfamoyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
CID 5057093
3-[1-propyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
CID 5178559
5-difluoromethanesulfonyl-1-ethyl-2-methyl-1H-1,3-benzodiazole
CID 2302831
2-tert-Butyl-5-(ethylsulfonyl)-1-[2-(trifluoromethoxy)ethyl]-1H-benzimidazole
CID 53358426
(2-Trifluoromethyl-benzoimidazol-1-yl)-acetic acid
CID 675083
3-[1-methyl-5-(piperidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
CID 3250549
3-[5-(dimethylsulfamoyl)-1-ethyl-1H-1,3-benzodiazol-2-yl]propanoic acid
CID 3694700

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid?
The IUPAC name of 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid (CID 18185363) is 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid is CCn1c(C(=O)O)nc2cc(S(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid?
The InChIKey is RYDVNOYKRIEKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O4S/c1-2-16-8-4-3-6(21(19,20)11(12,13)14)5-7(8)15-9(16)10(17)18/h3-5H,2H2,1H3,(H,17,18).
What are the key properties of 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid?
1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid has a molecular weight of 322.26 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid is sourced from PubChem (CID 18185363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).