2-(2-methyl-5-nitroimidazol-1-yl)-N-(4-methylphenyl)sulfonylacetamide

C13H14N4O5S — CID 56670196

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)-N-(4-methylphenyl)sulfonylacetamide
SMILESCc1ccc(S(=O)(=O)NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C13H14N4O5S/c1-9-3-5-11(6-4-9)23(21,22)15-12(18)8-16-10(2)14-7-13(16)17(19)20/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyXYXQCXCTBGBGLL-UHFFFAOYSA-N
MW338.35 g/mol
LogP0.91
Rot. Bonds5

About 2-(2-methyl-5-nitroimidazol-1-yl)-N-(4-methylphenyl)sulfonylacetamide

2-(2-methyl-5-nitroimidazol-1-yl)-N-(4-methylphenyl)sulfonylacetamide (PubChem CID 56670196) has the molecular formula C13H14N4O5S and a molecular weight of 338.35 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)-N-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)-N-(4-methylphenyl)sulfonylacetamide
PubChem CID56670196
Molecular FormulaC13H14N4O5S
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)-N-(4-methylphenyl)sulfonylacetamide
SMILESCc1ccc(S(=O)(=O)NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C13H14N4O5S/c1-9-3-5-11(6-4-9)23(21,22)15-12(18)8-16-10(2)14-7-13(16)17(19)20/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyXYXQCXCTBGBGLL-UHFFFAOYSA-N
XLogP0.91
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 50.91
H-Bond Donors ≤ 51
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 2-(2-methyl-5-nitroimidazol-1-yl)-N-(4-methylphenyl)sulfonylacetamide?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(4-methylphenyl)sulfonylacetamide (CID 56670196) is 2-(2-methyl-5-nitroimidazol-1-yl)-N-(4-methylphenyl)sulfonylacetamide.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)-N-(4-methylphenyl)sulfonylacetamide?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)-N-(4-methylphenyl)sulfonylacetamide is Cc1ccc(S(=O)(=O)NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(4-methylphenyl)sulfonylacetamide?
The InChIKey is XYXQCXCTBGBGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5S/c1-9-3-5-11(6-4-9)23(21,22)15-12(18)8-16-10(2)14-7-13(16)17(19)20/h3-7H,8H2,1-2H3,(H,15,18).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(4-methylphenyl)sulfonylacetamide?
2-(2-methyl-5-nitroimidazol-1-yl)-N-(4-methylphenyl)sulfonylacetamide has a molecular weight of 338.35 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)-N-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 56670196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).