2-(4-methylsulfonylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid

C23H18F3N3O4S — CID 25165473

IUPAC2-(4-methylsulfonylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H18F3N3O4S/c1-34(32,33)17-9-7-16(8-10-17)27-22-28-19-12-14(21(30)31)6-11-20(19)29(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H,27,28)(H,30,31)
InChIKeyPBODNFSXTGVHIU-UHFFFAOYSA-N
MW489.48 g/mol
LogP4.95
Rot. Bonds6

About 2-(4-methylsulfonylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid

2-(4-methylsulfonylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 25165473) has the molecular formula C23H18F3N3O4S and a molecular weight of 489.48 g/mol. Its IUPAC name is 2-(4-methylsulfonylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylsulfonylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
PubChem CID25165473
Molecular FormulaC23H18F3N3O4S
Molecular Weight489.48 g/mol
Exact Mass489.10
IUPAC Name2-(4-methylsulfonylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H18F3N3O4S/c1-34(32,33)17-9-7-16(8-10-17)27-22-28-19-12-14(21(30)31)6-11-20(19)29(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H,27,28)(H,30,31)
InChIKeyPBODNFSXTGVHIU-UHFFFAOYSA-N
XLogP4.95
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-methylsulfonylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid (CID 25165473) is 2-(4-methylsulfonylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-methylsulfonylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-methylsulfonylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid is CS(=O)(=O)c1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-(4-methylsulfonylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is PBODNFSXTGVHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4S/c1-34(32,33)17-9-7-16(8-10-17)27-22-28-19-12-14(21(30)31)6-11-20(19)29(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H,27,28)(H,30,31).
What are the key properties of 2-(4-methylsulfonylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
2-(4-methylsulfonylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 489.48 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 25165473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).