4-nitro-1-(2,4,6-trimethylphenyl)sulfonylimidazole

C12H13N3O4S — CID 3388700

IUPAC4-nitro-1-(2,4,6-trimethylphenyl)sulfonylimidazole
SMILESCc1cc(C)c(S(=O)(=O)n2cnc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C12H13N3O4S/c1-8-4-9(2)12(10(3)5-8)20(18,19)14-6-11(13-7-14)15(16)17/h4-7H,1-3H3
InChIKeyPAKWZTBBQYPFSX-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.95
Rot. Bonds3

About 4-nitro-1-(2,4,6-trimethylphenyl)sulfonylimidazole

4-nitro-1-(2,4,6-trimethylphenyl)sulfonylimidazole (PubChem CID 3388700) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 4-nitro-1-(2,4,6-trimethylphenyl)sulfonylimidazole.

Molecular Properties

Compound Name4-nitro-1-(2,4,6-trimethylphenyl)sulfonylimidazole
PubChem CID3388700
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name4-nitro-1-(2,4,6-trimethylphenyl)sulfonylimidazole
SMILESCc1cc(C)c(S(=O)(=O)n2cnc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C12H13N3O4S/c1-8-4-9(2)12(10(3)5-8)20(18,19)14-6-11(13-7-14)15(16)17/h4-7H,1-3H3
InChIKeyPAKWZTBBQYPFSX-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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-(2,4,6-trimethylphenyl)sulfonylimidazole?
The IUPAC name of 4-nitro-1-(2,4,6-trimethylphenyl)sulfonylimidazole (CID 3388700) is 4-nitro-1-(2,4,6-trimethylphenyl)sulfonylimidazole.
What is the SMILES notation for 4-nitro-1-(2,4,6-trimethylphenyl)sulfonylimidazole?
The canonical SMILES for 4-nitro-1-(2,4,6-trimethylphenyl)sulfonylimidazole is Cc1cc(C)c(S(=O)(=O)n2cnc([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of 4-nitro-1-(2,4,6-trimethylphenyl)sulfonylimidazole?
The InChIKey is PAKWZTBBQYPFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-8-4-9(2)12(10(3)5-8)20(18,19)14-6-11(13-7-14)15(16)17/h4-7H,1-3H3.
What are the key properties of 4-nitro-1-(2,4,6-trimethylphenyl)sulfonylimidazole?
4-nitro-1-(2,4,6-trimethylphenyl)sulfonylimidazole 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 4-nitro-1-(2,4,6-trimethylphenyl)sulfonylimidazole is sourced from PubChem (CID 3388700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).