sodium [2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-id-5-yl]-difluoromethanol

C16H14F2N3NaO4S — CID 24761121

IUPACsodium [2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-id-5-yl]-difluoromethanol
SMILESCOc1ccnc(CS(=O)c2nc3cc(C(O)(F)F)ccc3[n-]2)c1OC.[Na+]
InChIInChI=1S/C16H14F2N3O4S.Na/c1-24-13-5-6-19-12(14(13)25-2)8-26(23)15-20-10-4-3-9(16(17,18)22)7-11(10)21-15;/h3-7,22H,8H2,1-2H3;/q-1;+1
InChIKeyZKFSMOPGZBFHIV-UHFFFAOYSA-N
MW405.36 g/mol
LogP-1.04
Rot. Bonds6

About sodium [2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-id-5-yl]-difluoromethanol

sodium [2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-id-5-yl]-difluoromethanol (PubChem CID 24761121) has the molecular formula C16H14F2N3NaO4S and a molecular weight of 405.36 g/mol. Its IUPAC name is sodium [2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-id-5-yl]-difluoromethanol.

Molecular Properties

Compound Namesodium [2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-id-5-yl]-difluoromethanol
PubChem CID24761121
Molecular FormulaC16H14F2N3NaO4S
Molecular Weight405.36 g/mol
Exact Mass405.06
IUPAC Namesodium [2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-id-5-yl]-difluoromethanol
SMILESCOc1ccnc(CS(=O)c2nc3cc(C(O)(F)F)ccc3[n-]2)c1OC.[Na+]
InChIInChI=1S/C16H14F2N3O4S.Na/c1-24-13-5-6-19-12(14(13)25-2)8-26(23)15-20-10-4-3-9(16(17,18)22)7-11(10)21-15;/h3-7,22H,8H2,1-2H3;/q-1;+1
InChIKeyZKFSMOPGZBFHIV-UHFFFAOYSA-N
XLogP-1.04
TPSA95.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

sodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate
CID 74932531
lithium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
CID 23673338
potassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
CID 23687346
3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline
CID 103174682
2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-5-methylbenzimidazol-1-ide;sulfane
CID 161045206
5-chloro-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1-methylbenzimidazole
CID 70361530
sodium 1-[5-(difluoromethoxy)benzimidazol-1-id-2-yl]-2-(3,4-dimethoxy-2-pyridinyl)ethanone
CID 71736324
3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline
CID 103174756
sodium 2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-5-(trideuteriomethoxy)benzimidazol-1-ide
CID 71316430
2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid
CID 103173703
bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate
CID 68952729
sodium 5-but-2-ynoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]imidazo[4,5-b]pyridin-3-ide
CID 59429833

Frequently Asked Questions

What is the IUPAC name of sodium [2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-id-5-yl]-difluoromethanol?
The IUPAC name of sodium [2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-id-5-yl]-difluoromethanol (CID 24761121) is sodium [2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-id-5-yl]-difluoromethanol.
What is the SMILES notation for sodium [2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-id-5-yl]-difluoromethanol?
The canonical SMILES for sodium [2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-id-5-yl]-difluoromethanol is COc1ccnc(CS(=O)c2nc3cc(C(O)(F)F)ccc3[n-]2)c1OC.[Na+].
What is the InChIKey of sodium [2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-id-5-yl]-difluoromethanol?
The InChIKey is ZKFSMOPGZBFHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N3O4S.Na/c1-24-13-5-6-19-12(14(13)25-2)8-26(23)15-20-10-4-3-9(16(17,18)22)7-11(10)21-15;/h3-7,22H,8H2,1-2H3;/q-1;+1.
What are the key properties of sodium [2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-id-5-yl]-difluoromethanol?
sodium [2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-id-5-yl]-difluoromethanol has a molecular weight of 405.36 g/mol, XLogP of -1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-id-5-yl]-difluoromethanol is sourced from PubChem (CID 24761121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).