sodium 6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide

C16H16F2N3NaO4S — CID 71772146

About sodium 6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide

sodium 6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide (PubChem CID 71772146) has the molecular formula C16H16F2N3NaO4S and a molecular weight of 407.37 g/mol. Its IUPAC name is sodium 6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide.

Molecular Properties

• Compound Name: sodium 6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide
• PubChem CID: 71772146
• Molecular Formula: C16H16F2N3NaO4S
• Molecular Weight: 407.37 g/mol
• Exact Mass: 407.07
• IUPAC Name: sodium 6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide
• SMILES: COc1ccnc(C[S@](=O)C2[N-]c3ccc(OC(F)F)cc3N2)c1OC.[Na+]
• InChI: InChI=1S/C16H16F2N3O4S.Na/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;/h3-7,15-16,21H,8H2,1-2H3;/q-1;+1/t16?,26-;/m0./s1
• InChIKey: NAZATOKUDNDUAR-YKRIZQDUSA-N
• XLogP: 0.37
• TPSA: 83.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.37
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium 6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide?

The IUPAC name of sodium 6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide (CID 71772146) is sodium 6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide.

What is the SMILES notation for sodium 6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide?

The canonical SMILES for sodium 6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide is COc1ccnc(C[S@](=O)C2[N-]c3ccc(OC(F)F)cc3N2)c1OC.[Na+].

What is the InChIKey of sodium 6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide?

The InChIKey is NAZATOKUDNDUAR-YKRIZQDUSA-N. The full InChI is InChI=1S/C16H16F2N3O4S.Na/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;/h3-7,15-16,21H,8H2,1-2H3;/q-1;+1/t16?,26-;/m0./s1.

What are the key properties of sodium 6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide?

sodium 6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide has a molecular weight of 407.37 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide is sourced from PubChem (CID 71772146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).