1-(2-ethoxy-3,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole

C14H17N3O5S — CID 25248861

IUPAC1-(2-ethoxy-3,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole
SMILESCCOc1c(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)ccc(C)c1C
InChIInChI=1S/C14H17N3O5S/c1-5-22-14-10(3)9(2)6-7-12(14)23(20,21)16-11(4)15-8-13(16)17(18)19/h6-8H,5H2,1-4H3
InChIKeyODRIDMIARKBWIM-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.35
Rot. Bonds5

About 1-(2-ethoxy-3,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole

1-(2-ethoxy-3,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole (PubChem CID 25248861) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is 1-(2-ethoxy-3,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole.

Molecular Properties

Compound Name1-(2-ethoxy-3,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole
PubChem CID25248861
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Name1-(2-ethoxy-3,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole
SMILESCCOc1c(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)ccc(C)c1C
InChIInChI=1S/C14H17N3O5S/c1-5-22-14-10(3)9(2)6-7-12(14)23(20,21)16-11(4)15-8-13(16)17(18)19/h6-8H,5H2,1-4H3
InChIKeyODRIDMIARKBWIM-UHFFFAOYSA-N
XLogP2.35
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.35
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'}

Analyze 1-(2-ethoxy-3,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-3,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole?
The IUPAC name of 1-(2-ethoxy-3,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole (CID 25248861) is 1-(2-ethoxy-3,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole.
What is the SMILES notation for 1-(2-ethoxy-3,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole?
The canonical SMILES for 1-(2-ethoxy-3,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole is CCOc1c(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)ccc(C)c1C.
What is the InChIKey of 1-(2-ethoxy-3,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole?
The InChIKey is ODRIDMIARKBWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5S/c1-5-22-14-10(3)9(2)6-7-12(14)23(20,21)16-11(4)15-8-13(16)17(18)19/h6-8H,5H2,1-4H3.
What are the key properties of 1-(2-ethoxy-3,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole?
1-(2-ethoxy-3,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole has a molecular weight of 339.37 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-3,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole is sourced from PubChem (CID 25248861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).