2-(2-methoxy-3-pyridinyl)-4-methylsulfonyl-1H-benzimidazole

C14H13N3O3S — CID 82000881

IUPAC2-(2-methoxy-3-pyridinyl)-4-methylsulfonyl-1H-benzimidazole
SMILESCOc1ncccc1-c1nc2c(S(C)(=O)=O)cccc2[nH]1
InChIInChI=1S/C14H13N3O3S/c1-20-14-9(5-4-8-15-14)13-16-10-6-3-7-11(12(10)17-13)21(2,18)19/h3-8H,1-2H3,(H,16,17)
InChIKeyOFVKASXJSKMBDE-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.04
Rot. Bonds3

About 2-(2-methoxy-3-pyridinyl)-4-methylsulfonyl-1H-benzimidazole

2-(2-methoxy-3-pyridinyl)-4-methylsulfonyl-1H-benzimidazole (PubChem CID 82000881) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-(2-methoxy-3-pyridinyl)-4-methylsulfonyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(2-methoxy-3-pyridinyl)-4-methylsulfonyl-1H-benzimidazole
PubChem CID82000881
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name2-(2-methoxy-3-pyridinyl)-4-methylsulfonyl-1H-benzimidazole
SMILESCOc1ncccc1-c1nc2c(S(C)(=O)=O)cccc2[nH]1
InChIInChI=1S/C14H13N3O3S/c1-20-14-9(5-4-8-15-14)13-16-10-6-3-7-11(12(10)17-13)21(2,18)19/h3-8H,1-2H3,(H,16,17)
InChIKeyOFVKASXJSKMBDE-UHFFFAOYSA-N
XLogP2.04
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-3-pyridinyl)-4-methylsulfonyl-1H-benzimidazole?
The IUPAC name of 2-(2-methoxy-3-pyridinyl)-4-methylsulfonyl-1H-benzimidazole (CID 82000881) is 2-(2-methoxy-3-pyridinyl)-4-methylsulfonyl-1H-benzimidazole.
What is the SMILES notation for 2-(2-methoxy-3-pyridinyl)-4-methylsulfonyl-1H-benzimidazole?
The canonical SMILES for 2-(2-methoxy-3-pyridinyl)-4-methylsulfonyl-1H-benzimidazole is COc1ncccc1-c1nc2c(S(C)(=O)=O)cccc2[nH]1.
What is the InChIKey of 2-(2-methoxy-3-pyridinyl)-4-methylsulfonyl-1H-benzimidazole?
The InChIKey is OFVKASXJSKMBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-20-14-9(5-4-8-15-14)13-16-10-6-3-7-11(12(10)17-13)21(2,18)19/h3-8H,1-2H3,(H,16,17).
What are the key properties of 2-(2-methoxy-3-pyridinyl)-4-methylsulfonyl-1H-benzimidazole?
2-(2-methoxy-3-pyridinyl)-4-methylsulfonyl-1H-benzimidazole has a molecular weight of 303.34 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-3-pyridinyl)-4-methylsulfonyl-1H-benzimidazole is sourced from PubChem (CID 82000881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).