6-methoxy-2-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole

C17H19N3O5S — CID 21256701

IUPAC6-methoxy-2-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole
SMILESCOc1ccc2nc(S(=O)(=O)Cc3c(C)c(OC)c(C)c[n+]3[O-])[nH]c2c1
InChIInChI=1S/C17H19N3O5S/c1-10-8-20(21)15(11(2)16(10)25-4)9-26(22,23)17-18-13-6-5-12(24-3)7-14(13)19-17/h5-8H,9H2,1-4H3,(H,18,19)
InChIKeyZBGMHRIYIGAEGJ-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.80
Rot. Bonds5

About 6-methoxy-2-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole

6-methoxy-2-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole (PubChem CID 21256701) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 6-methoxy-2-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-methoxy-2-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole
PubChem CID21256701
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name6-methoxy-2-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole
SMILESCOc1ccc2nc(S(=O)(=O)Cc3c(C)c(OC)c(C)c[n+]3[O-])[nH]c2c1
InChIInChI=1S/C17H19N3O5S/c1-10-8-20(21)15(11(2)16(10)25-4)9-26(22,23)17-18-13-6-5-12(24-3)7-14(13)19-17/h5-8H,9H2,1-4H3,(H,18,19)
InChIKeyZBGMHRIYIGAEGJ-UHFFFAOYSA-N
XLogP1.80
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Dexlansoprazole
CID 9578005
Lansoprazole
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Tenatoprazole
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Omeprazole Magnesium
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Esomeprazole Sodium
CID 23674541
Omeprazole sulfide
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Ilaprazole
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Lansoprazole sulfide
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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole?
The IUPAC name of 6-methoxy-2-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole (CID 21256701) is 6-methoxy-2-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole.
What is the SMILES notation for 6-methoxy-2-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole?
The canonical SMILES for 6-methoxy-2-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole is COc1ccc2nc(S(=O)(=O)Cc3c(C)c(OC)c(C)c[n+]3[O-])[nH]c2c1.
What is the InChIKey of 6-methoxy-2-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole?
The InChIKey is ZBGMHRIYIGAEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-10-8-20(21)15(11(2)16(10)25-4)9-26(22,23)17-18-13-6-5-12(24-3)7-14(13)19-17/h5-8H,9H2,1-4H3,(H,18,19).
What are the key properties of 6-methoxy-2-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole?
6-methoxy-2-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole has a molecular weight of 377.42 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole is sourced from PubChem (CID 21256701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).