2-[[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1H-benzimidazole-4-carboxylic acid

C17H14F3N3O4S — CID 58101681

IUPAC2-[[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1H-benzimidazole-4-carboxylic acid
SMILESCN(Cc1nc2c(C(=O)O)cccc2[nH]1)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H14F3N3O4S/c1-23(28(26,27)13-8-3-2-6-11(13)17(18,19)20)9-14-21-12-7-4-5-10(16(24)25)15(12)22-14/h2-8H,9H2,1H3,(H,21,22)(H,24,25)
InChIKeyPMFTWFUCDYRNLY-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.10
Rot. Bonds5

About 2-[[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1H-benzimidazole-4-carboxylic acid

2-[[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 58101681) has the molecular formula C17H14F3N3O4S and a molecular weight of 413.38 g/mol. Its IUPAC name is 2-[[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID58101681
Molecular FormulaC17H14F3N3O4S
Molecular Weight413.38 g/mol
Exact Mass413.07
IUPAC Name2-[[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1H-benzimidazole-4-carboxylic acid
SMILESCN(Cc1nc2c(C(=O)O)cccc2[nH]1)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H14F3N3O4S/c1-23(28(26,27)13-8-3-2-6-11(13)17(18,19)20)9-14-21-12-7-4-5-10(16(24)25)15(12)22-14/h2-8H,9H2,1H3,(H,21,22)(H,24,25)
InChIKeyPMFTWFUCDYRNLY-UHFFFAOYSA-N
XLogP3.10
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1H-benzimidazole-4-carboxylic acid (CID 58101681) is 2-[[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1H-benzimidazole-4-carboxylic acid is CN(Cc1nc2c(C(=O)O)cccc2[nH]1)S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is PMFTWFUCDYRNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O4S/c1-23(28(26,27)13-8-3-2-6-11(13)17(18,19)20)9-14-21-12-7-4-5-10(16(24)25)15(12)22-14/h2-8H,9H2,1H3,(H,21,22)(H,24,25).
What are the key properties of 2-[[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1H-benzimidazole-4-carboxylic acid?
2-[[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 413.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 58101681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).