1-(2,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole

C12H13N3O4S — CID 686070

IUPAC1-(2,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole
SMILESCc1ccc(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)c(C)c1
InChIInChI=1S/C12H13N3O4S/c1-8-4-5-11(9(2)6-8)20(18,19)14-10(3)13-7-12(14)15(16)17/h4-7H,1-3H3
InChIKeyBHYBXJVGQCNQLD-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.95
Rot. Bonds3

About 1-(2,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole

1-(2,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole (PubChem CID 686070) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole
PubChem CID686070
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name1-(2,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole
SMILESCc1ccc(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)c(C)c1
InChIInChI=1S/C12H13N3O4S/c1-8-4-5-11(9(2)6-8)20(18,19)14-10(3)13-7-12(14)15(16)17/h4-7H,1-3H3
InChIKeyBHYBXJVGQCNQLD-UHFFFAOYSA-N
XLogP1.95
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

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CID 75219
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CID 44186583
US8980932, 6c (DH310)
CID 72713107
1-((2,4,6-Trimethylphenyl)sulphonyl)-1H-imidazole
CID 99556
2-Methyl-5-nitro-1-(2,4,5-trimethyl-benzenesulfonyl)-1H-imidazole
CID 1080610
N-isopropyl-4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzenesulfonamide
CID 6603520
2-Methyl-1-(4-methylphenyl)sulfonyl-4-nitroimidazole
CID 15669693
1-(4-Fluorophenyl)sulfonyl-2-methyl-4-nitroimidazole
CID 42644917
1-(Benzenesulfonyl)-2-methyl-4-nitroimidazole
CID 45273343
2-Methyl-1-(2-methyl-5-nitrophenyl)sulfonylimidazole
CID 740948
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CID 56670196

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole?
The IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole (CID 686070) is 1-(2,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole.
What is the SMILES notation for 1-(2,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole?
The canonical SMILES for 1-(2,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole is Cc1ccc(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole?
The InChIKey is BHYBXJVGQCNQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-8-4-5-11(9(2)6-8)20(18,19)14-10(3)13-7-12(14)15(16)17/h4-7H,1-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole?
1-(2,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole has a molecular weight of 295.32 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole is sourced from PubChem (CID 686070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).