3-ethyl-2-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]pyridine-4-sulfonic acid

C16H14F3N3O4S — CID 151248574

IUPAC3-ethyl-2-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]pyridine-4-sulfonic acid
SMILESCCc1c(S(=O)(=O)O)ccnc1-c1nc2cc(OC(F)(F)F)ccc2n1C
InChIInChI=1S/C16H14F3N3O4S/c1-3-10-13(27(23,24)25)6-7-20-14(10)15-21-11-8-9(26-16(17,18)19)4-5-12(11)22(15)2/h4-8H,3H2,1-2H3,(H,23,24,25)
InChIKeyNRVJEKFMCOWAHS-UHFFFAOYSA-N
MW401.37 g/mol
LogP3.34
Rot. Bonds4

About 3-ethyl-2-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]pyridine-4-sulfonic acid

3-ethyl-2-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]pyridine-4-sulfonic acid (PubChem CID 151248574) has the molecular formula C16H14F3N3O4S and a molecular weight of 401.37 g/mol. Its IUPAC name is 3-ethyl-2-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]pyridine-4-sulfonic acid.

Molecular Properties

Compound Name3-ethyl-2-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]pyridine-4-sulfonic acid
PubChem CID151248574
Molecular FormulaC16H14F3N3O4S
Molecular Weight401.37 g/mol
Exact Mass401.07
IUPAC Name3-ethyl-2-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]pyridine-4-sulfonic acid
SMILESCCc1c(S(=O)(=O)O)ccnc1-c1nc2cc(OC(F)(F)F)ccc2n1C
InChIInChI=1S/C16H14F3N3O4S/c1-3-10-13(27(23,24)25)6-7-20-14(10)15-21-11-8-9(26-16(17,18)19)4-5-12(11)22(15)2/h4-8H,3H2,1-2H3,(H,23,24,25)
InChIKeyNRVJEKFMCOWAHS-UHFFFAOYSA-N
XLogP3.34
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]pyridine-4-sulfonic acid?
The IUPAC name of 3-ethyl-2-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]pyridine-4-sulfonic acid (CID 151248574) is 3-ethyl-2-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]pyridine-4-sulfonic acid.
What is the SMILES notation for 3-ethyl-2-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]pyridine-4-sulfonic acid?
The canonical SMILES for 3-ethyl-2-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]pyridine-4-sulfonic acid is CCc1c(S(=O)(=O)O)ccnc1-c1nc2cc(OC(F)(F)F)ccc2n1C.
What is the InChIKey of 3-ethyl-2-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]pyridine-4-sulfonic acid?
The InChIKey is NRVJEKFMCOWAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O4S/c1-3-10-13(27(23,24)25)6-7-20-14(10)15-21-11-8-9(26-16(17,18)19)4-5-12(11)22(15)2/h4-8H,3H2,1-2H3,(H,23,24,25).
What are the key properties of 3-ethyl-2-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]pyridine-4-sulfonic acid?
3-ethyl-2-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]pyridine-4-sulfonic acid has a molecular weight of 401.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]pyridine-4-sulfonic acid is sourced from PubChem (CID 151248574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).