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

C22H17F3N4O4S — CID 25164662

IUPAC2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C22H17F3N4O4S/c23-22(24,25)17-4-2-1-3-14(17)12-29-19-10-5-13(20(30)31)11-18(19)28-21(29)27-15-6-8-16(9-7-15)34(26,32)33/h1-11H,12H2,(H,27,28)(H,30,31)(H2,26,32,33)
InChIKeyJEISSDSFUGGGDR-UHFFFAOYSA-N
MW490.46 g/mol
LogP4.19
Rot. Bonds6

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

2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 25164662) has the molecular formula C22H17F3N4O4S and a molecular weight of 490.46 g/mol. Its IUPAC name is 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
PubChem CID25164662
Molecular FormulaC22H17F3N4O4S
Molecular Weight490.46 g/mol
Exact Mass490.09
IUPAC Name2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C22H17F3N4O4S/c23-22(24,25)17-4-2-1-3-14(17)12-29-19-10-5-13(20(30)31)11-18(19)28-21(29)27-15-6-8-16(9-7-15)34(26,32)33/h1-11H,12H2,(H,27,28)(H,30,31)(H2,26,32,33)
InChIKeyJEISSDSFUGGGDR-UHFFFAOYSA-N
XLogP4.19
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid (CID 25164662) is 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid is NS(=O)(=O)c1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is JEISSDSFUGGGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4S/c23-22(24,25)17-4-2-1-3-14(17)12-29-19-10-5-13(20(30)31)11-18(19)28-21(29)27-15-6-8-16(9-7-15)34(26,32)33/h1-11H,12H2,(H,27,28)(H,30,31)(H2,26,32,33).
What are the key properties of 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 490.46 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 25164662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).