CID 118307979

C16H15F2N3Na2O3S — CID 118307979

IUPAC—
SMILESCc1c[nH]c(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c(C)c1=O.[Na].[Na]
InChIInChI=1S/C16H15F2N3O3S.2Na/c1-8-6-19-13(9(2)14(8)22)7-25(23)16-20-11-4-3-10(24-15(17)18)5-12(11)21-16;;/h3-6,15H,7H2,1-2H3,(H,19,22)(H,20,21);;
InChIKeyDYNGXZHQLPYLPS-UHFFFAOYSA-N
MW413.36 g/mol
LogP2.02
Rot. Bonds5

About CID 118307979

CID 118307979 (PubChem CID 118307979) has the molecular formula C16H15F2N3Na2O3S and a molecular weight of 413.36 g/mol.

Molecular Properties

Compound NameCID 118307979
PubChem CID118307979
Molecular FormulaC16H15F2N3Na2O3S
Molecular Weight413.36 g/mol
Exact Mass413.06
IUPAC Name—
SMILESCc1c[nH]c(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c(C)c1=O.[Na].[Na]
InChIInChI=1S/C16H15F2N3O3S.2Na/c1-8-6-19-13(9(2)14(8)22)7-25(23)16-20-11-4-3-10(24-15(17)18)5-12(11)21-16;;/h3-6,15H,7H2,1-2H3,(H,19,22)(H,20,21);;
InChIKeyDYNGXZHQLPYLPS-UHFFFAOYSA-N
XLogP2.02
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

dicalcium;6-(difluoromethoxy)-2-[(4,5-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 71811241
bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate
CID 68952729
2-[[4-(deuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole
CID 87489373
2-[(R)-[4-(dideuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole
CID 87488432
magnesium;disodium;bis(6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole)
CID 173170359
sodium;6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;hydride;2-methylpropan-1-ol
CID 173041620
2-[[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 70279879
magnesium;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;trihydrate
CID 22712834
methanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 174757832
magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;dihydrate
CID 54576653
magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate
CID 54576863
2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 87490691

Frequently Asked Questions

What is the IUPAC name of CID 118307979?
The IUPAC name of CID 118307979 (CID 118307979) is not available.
What is the SMILES notation for CID 118307979?
The canonical SMILES for CID 118307979 is Cc1c[nH]c(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c(C)c1=O.[Na].[Na].
What is the InChIKey of CID 118307979?
The InChIKey is DYNGXZHQLPYLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O3S.2Na/c1-8-6-19-13(9(2)14(8)22)7-25(23)16-20-11-4-3-10(24-15(17)18)5-12(11)21-16;;/h3-6,15H,7H2,1-2H3,(H,19,22)(H,20,21);;.
What are the key properties of CID 118307979?
CID 118307979 has a molecular weight of 413.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118307979 is sourced from PubChem (CID 118307979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).