1-(3-ethoxy-4-fluorophenyl)sulfonyl-2-methylbenzimidazole

C16H15FN2O3S — CID 2236915

IUPAC1-(3-ethoxy-4-fluorophenyl)sulfonyl-2-methylbenzimidazole
SMILESCCOc1cc(S(=O)(=O)n2c(C)nc3ccccc32)ccc1F
InChIInChI=1S/C16H15FN2O3S/c1-3-22-16-10-12(8-9-13(16)17)23(20,21)19-11(2)18-14-6-4-5-7-15(14)19/h4-10H,3H2,1-2H3
InChIKeyLQMXWRTXYATXIX-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.12
Rot. Bonds4

About 1-(3-ethoxy-4-fluorophenyl)sulfonyl-2-methylbenzimidazole

1-(3-ethoxy-4-fluorophenyl)sulfonyl-2-methylbenzimidazole (PubChem CID 2236915) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-(3-ethoxy-4-fluorophenyl)sulfonyl-2-methylbenzimidazole.

Molecular Properties

Compound Name1-(3-ethoxy-4-fluorophenyl)sulfonyl-2-methylbenzimidazole
PubChem CID2236915
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name1-(3-ethoxy-4-fluorophenyl)sulfonyl-2-methylbenzimidazole
SMILESCCOc1cc(S(=O)(=O)n2c(C)nc3ccccc32)ccc1F
InChIInChI=1S/C16H15FN2O3S/c1-3-22-16-10-12(8-9-13(16)17)23(20,21)19-11(2)18-14-6-4-5-7-15(14)19/h4-10H,3H2,1-2H3
InChIKeyLQMXWRTXYATXIX-UHFFFAOYSA-N
XLogP3.12
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-fluorophenyl)sulfonyl-2-methylbenzimidazole?
The IUPAC name of 1-(3-ethoxy-4-fluorophenyl)sulfonyl-2-methylbenzimidazole (CID 2236915) is 1-(3-ethoxy-4-fluorophenyl)sulfonyl-2-methylbenzimidazole.
What is the SMILES notation for 1-(3-ethoxy-4-fluorophenyl)sulfonyl-2-methylbenzimidazole?
The canonical SMILES for 1-(3-ethoxy-4-fluorophenyl)sulfonyl-2-methylbenzimidazole is CCOc1cc(S(=O)(=O)n2c(C)nc3ccccc32)ccc1F.
What is the InChIKey of 1-(3-ethoxy-4-fluorophenyl)sulfonyl-2-methylbenzimidazole?
The InChIKey is LQMXWRTXYATXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-3-22-16-10-12(8-9-13(16)17)23(20,21)19-11(2)18-14-6-4-5-7-15(14)19/h4-10H,3H2,1-2H3.
What are the key properties of 1-(3-ethoxy-4-fluorophenyl)sulfonyl-2-methylbenzimidazole?
1-(3-ethoxy-4-fluorophenyl)sulfonyl-2-methylbenzimidazole has a molecular weight of 334.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-fluorophenyl)sulfonyl-2-methylbenzimidazole is sourced from PubChem (CID 2236915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).