6-ethylsulfonyl-2-(4-fluoro-3-phenylphenyl)-1H-benzimidazole

C21H17FN2O2S — CID 70682528

IUPAC6-ethylsulfonyl-2-(4-fluoro-3-phenylphenyl)-1H-benzimidazole
SMILESCCS(=O)(=O)c1ccc2nc(-c3ccc(F)c(-c4ccccc4)c3)[nH]c2c1
InChIInChI=1S/C21H17FN2O2S/c1-2-27(25,26)16-9-11-19-20(13-16)24-21(23-19)15-8-10-18(22)17(12-15)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,23,24)
InChIKeyWSLDJBIBBVFJHZ-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.83
Rot. Bonds4

About 6-ethylsulfonyl-2-(4-fluoro-3-phenylphenyl)-1H-benzimidazole

6-ethylsulfonyl-2-(4-fluoro-3-phenylphenyl)-1H-benzimidazole (PubChem CID 70682528) has the molecular formula C21H17FN2O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is 6-ethylsulfonyl-2-(4-fluoro-3-phenylphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-ethylsulfonyl-2-(4-fluoro-3-phenylphenyl)-1H-benzimidazole
PubChem CID70682528
Molecular FormulaC21H17FN2O2S
Molecular Weight380.44 g/mol
Exact Mass380.10
IUPAC Name6-ethylsulfonyl-2-(4-fluoro-3-phenylphenyl)-1H-benzimidazole
SMILESCCS(=O)(=O)c1ccc2nc(-c3ccc(F)c(-c4ccccc4)c3)[nH]c2c1
InChIInChI=1S/C21H17FN2O2S/c1-2-27(25,26)16-9-11-19-20(13-16)24-21(23-19)15-8-10-18(22)17(12-15)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,23,24)
InChIKeyWSLDJBIBBVFJHZ-UHFFFAOYSA-N
XLogP4.83
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-2-(4-fluoro-3-phenylphenyl)-1H-benzimidazole?
The IUPAC name of 6-ethylsulfonyl-2-(4-fluoro-3-phenylphenyl)-1H-benzimidazole (CID 70682528) is 6-ethylsulfonyl-2-(4-fluoro-3-phenylphenyl)-1H-benzimidazole.
What is the SMILES notation for 6-ethylsulfonyl-2-(4-fluoro-3-phenylphenyl)-1H-benzimidazole?
The canonical SMILES for 6-ethylsulfonyl-2-(4-fluoro-3-phenylphenyl)-1H-benzimidazole is CCS(=O)(=O)c1ccc2nc(-c3ccc(F)c(-c4ccccc4)c3)[nH]c2c1.
What is the InChIKey of 6-ethylsulfonyl-2-(4-fluoro-3-phenylphenyl)-1H-benzimidazole?
The InChIKey is WSLDJBIBBVFJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2S/c1-2-27(25,26)16-9-11-19-20(13-16)24-21(23-19)15-8-10-18(22)17(12-15)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,23,24).
What are the key properties of 6-ethylsulfonyl-2-(4-fluoro-3-phenylphenyl)-1H-benzimidazole?
6-ethylsulfonyl-2-(4-fluoro-3-phenylphenyl)-1H-benzimidazole has a molecular weight of 380.44 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-2-(4-fluoro-3-phenylphenyl)-1H-benzimidazole is sourced from PubChem (CID 70682528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).