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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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).