2-(((4-((2-(Fluoromethyl)-1,3-dioxolan-2-yl)methoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1h-benzimidazole sodium salt

C19H20FN3NaO4S — CID 66776486

IUPAC—
SMILESCc1c(OCC2(CF)OCCO2)ccnc1CS(=O)c1nc2ccccc2[nH]1.[Na]
InChIInChI=1S/C19H20FN3O4S.Na/c1-13-16(10-28(24)18-22-14-4-2-3-5-15(14)23-18)21-7-6-17(13)25-12-19(11-20)26-8-9-27-19;/h2-7H,8-12H2,1H3,(H,22,23);
InChIKeyUYVWMBPVJNUJPE-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.28
Rot. Bonds7

About 2-(((4-((2-(Fluoromethyl)-1,3-dioxolan-2-yl)methoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1h-benzimidazole sodium salt

2-(((4-((2-(Fluoromethyl)-1,3-dioxolan-2-yl)methoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1h-benzimidazole sodium salt (PubChem CID 66776486) has the molecular formula C19H20FN3NaO4S and a molecular weight of 428.44 g/mol.

Molecular Properties

Compound Name2-(((4-((2-(Fluoromethyl)-1,3-dioxolan-2-yl)methoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1h-benzimidazole sodium salt
PubChem CID66776486
Molecular FormulaC19H20FN3NaO4S
Molecular Weight428.44 g/mol
Exact Mass428.11
IUPAC Name—
SMILESCc1c(OCC2(CF)OCCO2)ccnc1CS(=O)c1nc2ccccc2[nH]1.[Na]
InChIInChI=1S/C19H20FN3O4S.Na/c1-13-16(10-28(24)18-22-14-4-2-3-5-15(14)23-18)21-7-6-17(13)25-12-19(11-20)26-8-9-27-19;/h2-7H,8-12H2,1H3,(H,22,23);
InChIKeyUYVWMBPVJNUJPE-UHFFFAOYSA-N
XLogP2.28
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

sodium;hydride;2-[[4-[2-[2-(methoxymethyl)-1,3-dioxan-2-yl]ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173017429
sodium;2-[[4-[(1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
CID 173017534
[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol
CID 154535970
CID 67620713
CID 67620713
bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);sulfane
CID 87220564
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydrate
CID 19598444
C18H21N3NaO3S
CID 131849629
methanamine;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 142854195
sodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173017431
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 5029
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;1H-pyrrole
CID 141271129
2-[(R)-[3-methyl-4-(1,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 66971491

Frequently Asked Questions

What is the IUPAC name of 2-(((4-((2-(Fluoromethyl)-1,3-dioxolan-2-yl)methoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1h-benzimidazole sodium salt?
The IUPAC name of 2-(((4-((2-(Fluoromethyl)-1,3-dioxolan-2-yl)methoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1h-benzimidazole sodium salt (CID 66776486) is not available.
What is the SMILES notation for 2-(((4-((2-(Fluoromethyl)-1,3-dioxolan-2-yl)methoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1h-benzimidazole sodium salt?
The canonical SMILES for 2-(((4-((2-(Fluoromethyl)-1,3-dioxolan-2-yl)methoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1h-benzimidazole sodium salt is Cc1c(OCC2(CF)OCCO2)ccnc1CS(=O)c1nc2ccccc2[nH]1.[Na].
What is the InChIKey of 2-(((4-((2-(Fluoromethyl)-1,3-dioxolan-2-yl)methoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1h-benzimidazole sodium salt?
The InChIKey is UYVWMBPVJNUJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4S.Na/c1-13-16(10-28(24)18-22-14-4-2-3-5-15(14)23-18)21-7-6-17(13)25-12-19(11-20)26-8-9-27-19;/h2-7H,8-12H2,1H3,(H,22,23);.
What are the key properties of 2-(((4-((2-(Fluoromethyl)-1,3-dioxolan-2-yl)methoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1h-benzimidazole sodium salt?
2-(((4-((2-(Fluoromethyl)-1,3-dioxolan-2-yl)methoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1h-benzimidazole sodium salt has a molecular weight of 428.44 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(((4-((2-(Fluoromethyl)-1,3-dioxolan-2-yl)methoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1h-benzimidazole sodium salt is sourced from PubChem (CID 66776486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).