1-(4-bromo-3-methoxyphenyl)sulfonyl-4-methylimidazole

C11H11BrN2O3S — CID 850095

IUPAC1-(4-bromo-3-methoxyphenyl)sulfonyl-4-methylimidazole
SMILESCOc1cc(S(=O)(=O)n2cnc(C)c2)ccc1Br
InChIInChI=1S/C11H11BrN2O3S/c1-8-6-14(7-13-8)18(15,16)9-3-4-10(12)11(5-9)17-2/h3-7H,1-2H3
InChIKeyAKYRXURVUOZFES-UHFFFAOYSA-N
MW331.19 g/mol
LogP2.20
Rot. Bonds3

About 1-(4-bromo-3-methoxyphenyl)sulfonyl-4-methylimidazole

1-(4-bromo-3-methoxyphenyl)sulfonyl-4-methylimidazole (PubChem CID 850095) has the molecular formula C11H11BrN2O3S and a molecular weight of 331.19 g/mol. Its IUPAC name is 1-(4-bromo-3-methoxyphenyl)sulfonyl-4-methylimidazole.

Molecular Properties

Compound Name1-(4-bromo-3-methoxyphenyl)sulfonyl-4-methylimidazole
PubChem CID850095
Molecular FormulaC11H11BrN2O3S
Molecular Weight331.19 g/mol
Exact Mass329.97
IUPAC Name1-(4-bromo-3-methoxyphenyl)sulfonyl-4-methylimidazole
SMILESCOc1cc(S(=O)(=O)n2cnc(C)c2)ccc1Br
InChIInChI=1S/C11H11BrN2O3S/c1-8-6-14(7-13-8)18(15,16)9-3-4-10(12)11(5-9)17-2/h3-7H,1-2H3
InChIKeyAKYRXURVUOZFES-UHFFFAOYSA-N
XLogP2.20
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methoxyphenyl)sulfonyl-4-methylimidazole?
The IUPAC name of 1-(4-bromo-3-methoxyphenyl)sulfonyl-4-methylimidazole (CID 850095) is 1-(4-bromo-3-methoxyphenyl)sulfonyl-4-methylimidazole.
What is the SMILES notation for 1-(4-bromo-3-methoxyphenyl)sulfonyl-4-methylimidazole?
The canonical SMILES for 1-(4-bromo-3-methoxyphenyl)sulfonyl-4-methylimidazole is COc1cc(S(=O)(=O)n2cnc(C)c2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methoxyphenyl)sulfonyl-4-methylimidazole?
The InChIKey is AKYRXURVUOZFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3S/c1-8-6-14(7-13-8)18(15,16)9-3-4-10(12)11(5-9)17-2/h3-7H,1-2H3.
What are the key properties of 1-(4-bromo-3-methoxyphenyl)sulfonyl-4-methylimidazole?
1-(4-bromo-3-methoxyphenyl)sulfonyl-4-methylimidazole has a molecular weight of 331.19 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methoxyphenyl)sulfonyl-4-methylimidazole is sourced from PubChem (CID 850095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).