2-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-benzimidazole-5-carboxylic acid

C21H14F3N3O4S — CID 68839696

IUPAC2-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc3)[nH]c2c1
InChIInChI=1S/C21H14F3N3O4S/c22-21(23,24)14-4-6-15(7-5-14)27-32(30,31)16-8-1-12(2-9-16)19-25-17-10-3-13(20(28)29)11-18(17)26-19/h1-11,27H,(H,25,26)(H,28,29)
InChIKeyCNQQLFKMOQKERS-UHFFFAOYSA-N
MW461.42 g/mol
LogP4.75
Rot. Bonds5

About 2-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-benzimidazole-5-carboxylic acid

2-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 68839696) has the molecular formula C21H14F3N3O4S and a molecular weight of 461.42 g/mol. Its IUPAC name is 2-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID68839696
Molecular FormulaC21H14F3N3O4S
Molecular Weight461.42 g/mol
Exact Mass461.07
IUPAC Name2-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc3)[nH]c2c1
InChIInChI=1S/C21H14F3N3O4S/c22-21(23,24)14-4-6-15(7-5-14)27-32(30,31)16-8-1-12(2-9-16)19-25-17-10-3-13(20(28)29)11-18(17)26-19/h1-11,27H,(H,25,26)(H,28,29)
InChIKeyCNQQLFKMOQKERS-UHFFFAOYSA-N
XLogP4.75
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-benzimidazole-5-carboxylic acid (CID 68839696) is 2-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is CNQQLFKMOQKERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O4S/c22-21(23,24)14-4-6-15(7-5-14)27-32(30,31)16-8-1-12(2-9-16)19-25-17-10-3-13(20(28)29)11-18(17)26-19/h1-11,27H,(H,25,26)(H,28,29).
What are the key properties of 2-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-benzimidazole-5-carboxylic acid?
2-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 461.42 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 68839696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).