2-[[2-phenyl-1-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]sulfamoyl]benzoic acid

C27H18F3N3O4S — CID 58874600

IUPAC2-[[2-phenyl-1-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1)nc(-c1ccccc1)n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H18F3N3O4S/c28-27(29,30)18-10-13-20(14-11-18)33-23-15-12-19(16-22(23)31-25(33)17-6-2-1-3-7-17)32-38(36,37)24-9-5-4-8-21(24)26(34)35/h1-16,32H,(H,34,35)
InChIKeyPLLXIYZLSTZKRV-UHFFFAOYSA-N
MW537.52 g/mol
LogP6.21
Rot. Bonds6

About 2-[[2-phenyl-1-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]sulfamoyl]benzoic acid

2-[[2-phenyl-1-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]sulfamoyl]benzoic acid (PubChem CID 58874600) has the molecular formula C27H18F3N3O4S and a molecular weight of 537.52 g/mol. Its IUPAC name is 2-[[2-phenyl-1-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-phenyl-1-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]sulfamoyl]benzoic acid
PubChem CID58874600
Molecular FormulaC27H18F3N3O4S
Molecular Weight537.52 g/mol
Exact Mass537.10
IUPAC Name2-[[2-phenyl-1-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1)nc(-c1ccccc1)n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H18F3N3O4S/c28-27(29,30)18-10-13-20(14-11-18)33-23-15-12-19(16-22(23)31-25(33)17-6-2-1-3-7-17)32-38(36,37)24-9-5-4-8-21(24)26(34)35/h1-16,32H,(H,34,35)
InChIKeyPLLXIYZLSTZKRV-UHFFFAOYSA-N
XLogP6.21
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.52
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-phenyl-1-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]sulfamoyl]benzoic acid?
The IUPAC name of 2-[[2-phenyl-1-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]sulfamoyl]benzoic acid (CID 58874600) is 2-[[2-phenyl-1-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-phenyl-1-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-[[2-phenyl-1-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]sulfamoyl]benzoic acid is O=C(O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1)nc(-c1ccccc1)n2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[2-phenyl-1-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]sulfamoyl]benzoic acid?
The InChIKey is PLLXIYZLSTZKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N3O4S/c28-27(29,30)18-10-13-20(14-11-18)33-23-15-12-19(16-22(23)31-25(33)17-6-2-1-3-7-17)32-38(36,37)24-9-5-4-8-21(24)26(34)35/h1-16,32H,(H,34,35).
What are the key properties of 2-[[2-phenyl-1-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]sulfamoyl]benzoic acid?
2-[[2-phenyl-1-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]sulfamoyl]benzoic acid has a molecular weight of 537.52 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-phenyl-1-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 58874600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).