2-(4-bromophenyl)-1-[(4-methylsulfonylphenyl)methyl]imidazole

C17H15BrN2O2S — CID 82562213

IUPAC2-(4-bromophenyl)-1-[(4-methylsulfonylphenyl)methyl]imidazole
SMILESCS(=O)(=O)c1ccc(Cn2ccnc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H15BrN2O2S/c1-23(21,22)16-8-2-13(3-9-16)12-20-11-10-19-17(20)14-4-6-15(18)7-5-14/h2-11H,12H2,1H3
InChIKeyVUQJWLKJPHBYTL-UHFFFAOYSA-N
MW391.29 g/mol
LogP3.76
Rot. Bonds4

About 2-(4-bromophenyl)-1-[(4-methylsulfonylphenyl)methyl]imidazole

2-(4-bromophenyl)-1-[(4-methylsulfonylphenyl)methyl]imidazole (PubChem CID 82562213) has the molecular formula C17H15BrN2O2S and a molecular weight of 391.29 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[(4-methylsulfonylphenyl)methyl]imidazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[(4-methylsulfonylphenyl)methyl]imidazole
PubChem CID82562213
Molecular FormulaC17H15BrN2O2S
Molecular Weight391.29 g/mol
Exact Mass390.00
IUPAC Name2-(4-bromophenyl)-1-[(4-methylsulfonylphenyl)methyl]imidazole
SMILESCS(=O)(=O)c1ccc(Cn2ccnc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H15BrN2O2S/c1-23(21,22)16-8-2-13(3-9-16)12-20-11-10-19-17(20)14-4-6-15(18)7-5-14/h2-11H,12H2,1H3
InChIKeyVUQJWLKJPHBYTL-UHFFFAOYSA-N
XLogP3.76
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-[(4-methylsulfonylphenyl)methyl]imidazole?
The IUPAC name of 2-(4-bromophenyl)-1-[(4-methylsulfonylphenyl)methyl]imidazole (CID 82562213) is 2-(4-bromophenyl)-1-[(4-methylsulfonylphenyl)methyl]imidazole.
What is the SMILES notation for 2-(4-bromophenyl)-1-[(4-methylsulfonylphenyl)methyl]imidazole?
The canonical SMILES for 2-(4-bromophenyl)-1-[(4-methylsulfonylphenyl)methyl]imidazole is CS(=O)(=O)c1ccc(Cn2ccnc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1-[(4-methylsulfonylphenyl)methyl]imidazole?
The InChIKey is VUQJWLKJPHBYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2S/c1-23(21,22)16-8-2-13(3-9-16)12-20-11-10-19-17(20)14-4-6-15(18)7-5-14/h2-11H,12H2,1H3.
What are the key properties of 2-(4-bromophenyl)-1-[(4-methylsulfonylphenyl)methyl]imidazole?
2-(4-bromophenyl)-1-[(4-methylsulfonylphenyl)methyl]imidazole has a molecular weight of 391.29 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-[(4-methylsulfonylphenyl)methyl]imidazole is sourced from PubChem (CID 82562213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).