sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]benzimidazol-1-ide

C16H14F2N3NaO5S — CID 45359059

IUPACsodium 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]benzimidazol-1-ide
SMILESCOc1ccnc(CS(=O)(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.[Na+]
InChIInChI=1S/C16H14F2N3O5S.Na/c1-24-13-5-6-19-12(14(13)25-2)8-27(22,23)16-20-10-4-3-9(26-15(17)18)7-11(10)21-16;/h3-7,15H,8H2,1-2H3;/q-1;+1
InChIKeyPPJKKLJCWYSBLD-UHFFFAOYSA-N
MW421.36 g/mol
LogP-0.82
Rot. Bonds7

About sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]benzimidazol-1-ide

sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]benzimidazol-1-ide (PubChem CID 45359059) has the molecular formula C16H14F2N3NaO5S and a molecular weight of 421.36 g/mol. Its IUPAC name is sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]benzimidazol-1-ide.

Molecular Properties

Compound Namesodium 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]benzimidazol-1-ide
PubChem CID45359059
Molecular FormulaC16H14F2N3NaO5S
Molecular Weight421.36 g/mol
Exact Mass421.05
IUPAC Namesodium 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]benzimidazol-1-ide
SMILESCOc1ccnc(CS(=O)(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.[Na+]
InChIInChI=1S/C16H14F2N3O5S.Na/c1-24-13-5-6-19-12(14(13)25-2)8-27(22,23)16-20-10-4-3-9(26-15(17)18)7-11(10)21-16;/h3-7,15H,8H2,1-2H3;/q-1;+1
InChIKeyPPJKKLJCWYSBLD-UHFFFAOYSA-N
XLogP-0.82
TPSA101.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

sodium 1-[5-(difluoromethoxy)benzimidazol-1-id-2-yl]-2-(3,4-dimethoxy-2-pyridinyl)ethanone
CID 71736324
lithium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
CID 23673338
sodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate
CID 74932531
potassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
CID 23687346
5-(difluoromethoxy)-1-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]benzimidazole
CID 141316488
5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxidobenzimidazole
CID 57356924
[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl] cyanate
CID 153176364
sodium 6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide
CID 71772146
bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate
CID 68952729
lithium 5-(difluoromethoxy)-2-[(4,5-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
CID 71811598
sodium;6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;hydride;2-methylpropan-1-ol
CID 173041620
3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoic acid
CID 103172931

Frequently Asked Questions

What is the IUPAC name of sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]benzimidazol-1-ide?
The IUPAC name of sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]benzimidazol-1-ide (CID 45359059) is sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]benzimidazol-1-ide.
What is the SMILES notation for sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]benzimidazol-1-ide?
The canonical SMILES for sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]benzimidazol-1-ide is COc1ccnc(CS(=O)(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.[Na+].
What is the InChIKey of sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]benzimidazol-1-ide?
The InChIKey is PPJKKLJCWYSBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N3O5S.Na/c1-24-13-5-6-19-12(14(13)25-2)8-27(22,23)16-20-10-4-3-9(26-15(17)18)7-11(10)21-16;/h3-7,15H,8H2,1-2H3;/q-1;+1.
What are the key properties of sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]benzimidazol-1-ide?
sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]benzimidazol-1-ide has a molecular weight of 421.36 g/mol, XLogP of -0.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]benzimidazol-1-ide is sourced from PubChem (CID 45359059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).