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

C25H21F3N3NaO6S2 — CID 20786484

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

sodium 3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenyl]propanoate (PubChem CID 20786484) has the molecular formula C25H21F3N3NaO6S2 and a molecular weight of 603.58 g/mol. Its IUPAC name is sodium 3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenyl]propanoate.

Molecular Properties

• Compound Name: sodium 3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenyl]propanoate
• PubChem CID: 20786484
• Molecular Formula: C25H21F3N3NaO6S2
• Molecular Weight: 603.58 g/mol
• Exact Mass: 603.07
• IUPAC Name: sodium 3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenyl]propanoate
• SMILES: Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1S(=O)(=O)c1ccc(CCC(=O)[O-])cc1.[Na+]
• InChI: InChI=1S/C25H22F3N3O6S2.Na/c1-16-20(29-13-12-22(16)37-15-25(26,27)28)14-38(34)24-30-19-4-2-3-5-21(19)31(24)39(35,36)18-9-6-17(7-10-18)8-11-23(32)33;/h2-7,9-10,12-13H,8,11,14-15H2,1H3,(H,32,33);/q;+1/p-1
• InChIKey: KCBPAWCMYCIOSW-UHFFFAOYSA-M
• XLogP: -0.09
• TPSA: 131.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.58
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of sodium 3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenyl]propanoate (CID 20786484) is sodium 3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenyl]propanoate.

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

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

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

The InChIKey is KCBPAWCMYCIOSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22F3N3O6S2.Na/c1-16-20(29-13-12-22(16)37-15-25(26,27)28)14-38(34)24-30-19-4-2-3-5-21(19)31(24)39(35,36)18-9-6-17(7-10-18)8-11-23(32)33;/h2-7,9-10,12-13H,8,11,14-15H2,1H3,(H,32,33);/q;+1/p-1.

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

sodium 3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenyl]propanoate has a molecular weight of 603.58 g/mol, XLogP of -0.09, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenyl]propanoate is sourced from PubChem (CID 20786484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).