2-[(4-bromophenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole

C21H17BrN2O3S — CID 24957598

IUPAC2-[(4-bromophenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole
SMILESCS(=O)(=O)c1ccccc1-c1ccc2nc(COc3ccc(Br)cc3)[nH]c2c1
InChIInChI=1S/C21H17BrN2O3S/c1-28(25,26)20-5-3-2-4-17(20)14-6-11-18-19(12-14)24-21(23-18)13-27-16-9-7-15(22)8-10-16/h2-12H,13H2,1H3,(H,23,24)
InChIKeyVNNKEZVAHGIAMF-UHFFFAOYSA-N
MW457.35 g/mol
LogP4.97
Rot. Bonds5

About 2-[(4-bromophenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole

2-[(4-bromophenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole (PubChem CID 24957598) has the molecular formula C21H17BrN2O3S and a molecular weight of 457.35 g/mol. Its IUPAC name is 2-[(4-bromophenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-bromophenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole
PubChem CID24957598
Molecular FormulaC21H17BrN2O3S
Molecular Weight457.35 g/mol
Exact Mass456.01
IUPAC Name2-[(4-bromophenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole
SMILESCS(=O)(=O)c1ccccc1-c1ccc2nc(COc3ccc(Br)cc3)[nH]c2c1
InChIInChI=1S/C21H17BrN2O3S/c1-28(25,26)20-5-3-2-4-17(20)14-6-11-18-19(12-14)24-21(23-18)13-27-16-9-7-15(22)8-10-16/h2-12H,13H2,1H3,(H,23,24)
InChIKeyVNNKEZVAHGIAMF-UHFFFAOYSA-N
XLogP4.97
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole?
The IUPAC name of 2-[(4-bromophenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole (CID 24957598) is 2-[(4-bromophenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole.
What is the SMILES notation for 2-[(4-bromophenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole?
The canonical SMILES for 2-[(4-bromophenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole is CS(=O)(=O)c1ccccc1-c1ccc2nc(COc3ccc(Br)cc3)[nH]c2c1.
What is the InChIKey of 2-[(4-bromophenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole?
The InChIKey is VNNKEZVAHGIAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3S/c1-28(25,26)20-5-3-2-4-17(20)14-6-11-18-19(12-14)24-21(23-18)13-27-16-9-7-15(22)8-10-16/h2-12H,13H2,1H3,(H,23,24).
What are the key properties of 2-[(4-bromophenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole?
2-[(4-bromophenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole has a molecular weight of 457.35 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole is sourced from PubChem (CID 24957598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).