2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide

C18H16BrN3O3S2 — CID 24500653

IUPAC2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccccc1NC(=O)CSc1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C18H16BrN3O3S2/c1-27(24,25)16-5-3-2-4-14(16)21-17(23)11-26-18-20-10-15(22-18)12-6-8-13(19)9-7-12/h2-10H,11H2,1H3,(H,20,22)(H,21,23)
InChIKeyCJVXIRCZFBESBD-UHFFFAOYSA-N
MW466.38 g/mol
LogP3.97
Rot. Bonds6

About 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide

2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide (PubChem CID 24500653) has the molecular formula C18H16BrN3O3S2 and a molecular weight of 466.38 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide
PubChem CID24500653
Molecular FormulaC18H16BrN3O3S2
Molecular Weight466.38 g/mol
Exact Mass464.98
IUPAC Name2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccccc1NC(=O)CSc1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C18H16BrN3O3S2/c1-27(24,25)16-5-3-2-4-14(16)21-17(23)11-26-18-20-10-15(22-18)12-6-8-13(19)9-7-12/h2-10H,11H2,1H3,(H,20,22)(H,21,23)
InChIKeyCJVXIRCZFBESBD-UHFFFAOYSA-N
XLogP3.97
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide (CID 24500653) is 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide is CS(=O)(=O)c1ccccc1NC(=O)CSc1ncc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide?
The InChIKey is CJVXIRCZFBESBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3S2/c1-27(24,25)16-5-3-2-4-14(16)21-17(23)11-26-18-20-10-15(22-18)12-6-8-13(19)9-7-12/h2-10H,11H2,1H3,(H,20,22)(H,21,23).
What are the key properties of 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide?
2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide has a molecular weight of 466.38 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 24500653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).