1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole

C11H10BrN3O5S — CID 1115773

IUPAC1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole
SMILESCOc1ccc(Br)cc1S(=O)(=O)n1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C11H10BrN3O5S/c1-7-13-6-11(15(16)17)14(7)21(18,19)10-5-8(12)3-4-9(10)20-2/h3-6H,1-2H3
InChIKeyGUXUILZJOOWGCG-UHFFFAOYSA-N
MW376.19 g/mol
LogP2.11
Rot. Bonds4

About 1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole

1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole (PubChem CID 1115773) has the molecular formula C11H10BrN3O5S and a molecular weight of 376.19 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole
PubChem CID1115773
Molecular FormulaC11H10BrN3O5S
Molecular Weight376.19 g/mol
Exact Mass374.95
IUPAC Name1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole
SMILESCOc1ccc(Br)cc1S(=O)(=O)n1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C11H10BrN3O5S/c1-7-13-6-11(15(16)17)14(7)21(18,19)10-5-8(12)3-4-9(10)20-2/h3-6H,1-2H3
InChIKeyGUXUILZJOOWGCG-UHFFFAOYSA-N
XLogP2.11
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole (CID 1115773) is 1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole is COc1ccc(Br)cc1S(=O)(=O)n1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole?
The InChIKey is GUXUILZJOOWGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O5S/c1-7-13-6-11(15(16)17)14(7)21(18,19)10-5-8(12)3-4-9(10)20-2/h3-6H,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole?
1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole has a molecular weight of 376.19 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole is sourced from PubChem (CID 1115773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).