sodium;6-(difluoromethoxy)-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole;hydride

C19H22F2N3NaO5S — CID 173153274

IUPACsodium;6-(difluoromethoxy)-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole;hydride
SMILESCOCCCOc1ccnc(CS(=O)(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1C.[H-].[Na+]
InChIInChI=1S/C19H21F2N3O5S.Na.H/c1-12-16(22-7-6-17(12)28-9-3-8-27-2)11-30(25,26)19-23-14-5-4-13(29-18(20)21)10-15(14)24-19;;/h4-7,10,18H,3,8-9,11H2,1-2H3,(H,23,24);;/q;+1;-1
InChIKeyLKSMPSQSHUXKQR-UHFFFAOYSA-N
MW465.45 g/mol
LogP0.37
Rot. Bonds10

About sodium;6-(difluoromethoxy)-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole;hydride

sodium;6-(difluoromethoxy)-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole;hydride (PubChem CID 173153274) has the molecular formula C19H22F2N3NaO5S and a molecular weight of 465.45 g/mol. Its IUPAC name is sodium;6-(difluoromethoxy)-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole;hydride.

Molecular Properties

Compound Namesodium;6-(difluoromethoxy)-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole;hydride
PubChem CID173153274
Molecular FormulaC19H22F2N3NaO5S
Molecular Weight465.45 g/mol
Exact Mass465.11
IUPAC Namesodium;6-(difluoromethoxy)-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole;hydride
SMILESCOCCCOc1ccnc(CS(=O)(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1C.[H-].[Na+]
InChIInChI=1S/C19H21F2N3O5S.Na.H/c1-12-16(22-7-6-17(12)28-9-3-8-27-2)11-30(25,26)19-23-14-5-4-13(29-18(20)21)10-15(14)24-19;;/h4-7,10,18H,3,8-9,11H2,1-2H3,(H,23,24);;/q;+1;-1
InChIKeyLKSMPSQSHUXKQR-UHFFFAOYSA-N
XLogP0.37
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;6-(difluoromethoxy)-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole;hydride?
The IUPAC name of sodium;6-(difluoromethoxy)-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole;hydride (CID 173153274) is sodium;6-(difluoromethoxy)-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole;hydride.
What is the SMILES notation for sodium;6-(difluoromethoxy)-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole;hydride?
The canonical SMILES for sodium;6-(difluoromethoxy)-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole;hydride is COCCCOc1ccnc(CS(=O)(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1C.[H-].[Na+].
What is the InChIKey of sodium;6-(difluoromethoxy)-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole;hydride?
The InChIKey is LKSMPSQSHUXKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O5S.Na.H/c1-12-16(22-7-6-17(12)28-9-3-8-27-2)11-30(25,26)19-23-14-5-4-13(29-18(20)21)10-15(14)24-19;;/h4-7,10,18H,3,8-9,11H2,1-2H3,(H,23,24);;/q;+1;-1.
What are the key properties of sodium;6-(difluoromethoxy)-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole;hydride?
sodium;6-(difluoromethoxy)-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole;hydride has a molecular weight of 465.45 g/mol, XLogP of 0.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;6-(difluoromethoxy)-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole;hydride is sourced from PubChem (CID 173153274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).