3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid

C13H14F3N3O4S — CID 53214207

IUPAC3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)nc(C(F)(F)F)n2CCC(=O)O
InChIInChI=1S/C13H14F3N3O4S/c1-18(2)24(22,23)8-3-4-10-9(7-8)17-12(13(14,15)16)19(10)6-5-11(20)21/h3-4,7H,5-6H2,1-2H3,(H,20,21)
InChIKeyJEVCTZNURDZBNF-UHFFFAOYSA-N
MW365.33 g/mol
LogP1.78
Rot. Bonds5

About 3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid

3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid (PubChem CID 53214207) has the molecular formula C13H14F3N3O4S and a molecular weight of 365.33 g/mol. Its IUPAC name is 3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid
PubChem CID53214207
Molecular FormulaC13H14F3N3O4S
Molecular Weight365.33 g/mol
Exact Mass365.07
IUPAC Name3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)nc(C(F)(F)F)n2CCC(=O)O
InChIInChI=1S/C13H14F3N3O4S/c1-18(2)24(22,23)8-3-4-10-9(7-8)17-12(13(14,15)16)19(10)6-5-11(20)21/h3-4,7H,5-6H2,1-2H3,(H,20,21)
InChIKeyJEVCTZNURDZBNF-UHFFFAOYSA-N
XLogP1.78
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-ethyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
CID 3845746
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
3-(2-Methyl-benzoimidazol-1-YL)-propionic acid hydrochloride
CID 9549352
3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoic acid
CID 937052
5-difluoromethanesulfonyl-1-ethyl-2-methyl-1H-1,3-benzodiazole
CID 2302831
Piperidine, 1-[(1-ethyl-2-methyl-1H-benzimidazol-5-yl)sulfonyl]-
CID 2828846

Frequently Asked Questions

What is the IUPAC name of 3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid (CID 53214207) is 3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid is CN(C)S(=O)(=O)c1ccc2c(c1)nc(C(F)(F)F)n2CCC(=O)O.
What is the InChIKey of 3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid?
The InChIKey is JEVCTZNURDZBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O4S/c1-18(2)24(22,23)8-3-4-10-9(7-8)17-12(13(14,15)16)19(10)6-5-11(20)21/h3-4,7H,5-6H2,1-2H3,(H,20,21).
What are the key properties of 3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid?
3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid has a molecular weight of 365.33 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 53214207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).