sodium 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate

C24H19F3N3NaO7S2 — CID 20786378

About sodium 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate

sodium 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate (PubChem CID 20786378) has the molecular formula C24H19F3N3NaO7S2 and a molecular weight of 605.55 g/mol. Its IUPAC name is sodium 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate.

Molecular Properties

• Compound Name: sodium 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate
• PubChem CID: 20786378
• Molecular Formula: C24H19F3N3NaO7S2
• Molecular Weight: 605.55 g/mol
• Exact Mass: 605.05
• IUPAC Name: sodium 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate
• SMILES: Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1S(=O)(=O)c1ccc(OCC(=O)[O-])cc1.[Na+]
• InChI: InChI=1S/C24H20F3N3O7S2.Na/c1-15-19(28-11-10-21(15)37-14-24(25,26)27)13-38(33)23-29-18-4-2-3-5-20(18)30(23)39(34,35)17-8-6-16(7-9-17)36-12-22(31)32;/h2-11H,12-14H2,1H3,(H,31,32);/q;+1/p-1
• InChIKey: WSNLCGROSVKMTM-UHFFFAOYSA-M
• XLogP: -0.64
• TPSA: 140.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.55
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate?

The IUPAC name of sodium 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate (CID 20786378) is sodium 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate.

What is the SMILES notation for sodium 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate?

The canonical SMILES for sodium 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate is Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1S(=O)(=O)c1ccc(OCC(=O)[O-])cc1.[Na+].

What is the InChIKey of sodium 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate?

The InChIKey is WSNLCGROSVKMTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20F3N3O7S2.Na/c1-15-19(28-11-10-21(15)37-14-24(25,26)27)13-38(33)23-29-18-4-2-3-5-20(18)30(23)39(34,35)17-8-6-16(7-9-17)36-12-22(31)32;/h2-11H,12-14H2,1H3,(H,31,32);/q;+1/p-1.

What are the key properties of sodium 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate?

sodium 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate has a molecular weight of 605.55 g/mol, XLogP of -0.64, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate is sourced from PubChem (CID 20786378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).