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

C12H13N3O4S — CID 762295

IUPAC1-(3,4-dimethylphenyl)sulfonyl-2-methyl-4-nitroimidazole
SMILESCc1ccc(S(=O)(=O)n2cc([N+](=O)[O-])nc2C)cc1C
InChIInChI=1S/C12H13N3O4S/c1-8-4-5-11(6-9(8)2)20(18,19)14-7-12(15(16)17)13-10(14)3/h4-7H,1-3H3
InChIKeySNPBMXKAOCYLQG-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.95
Rot. Bonds3

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

1-(3,4-dimethylphenyl)sulfonyl-2-methyl-4-nitroimidazole (PubChem CID 762295) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-2-methyl-4-nitroimidazole.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-2-methyl-4-nitroimidazole
PubChem CID762295
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-2-methyl-4-nitroimidazole
SMILESCc1ccc(S(=O)(=O)n2cc([N+](=O)[O-])nc2C)cc1C
InChIInChI=1S/C12H13N3O4S/c1-8-4-5-11(6-9(8)2)20(18,19)14-7-12(15(16)17)13-10(14)3/h4-7H,1-3H3
InChIKeySNPBMXKAOCYLQG-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

2-methyl-4-nitro-1-(4-nitrophenyl)sulfonylimidazole
CID 42644918
N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 777205
1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 46556421
1-(3,4-dimethylphenyl)sulfonyl-3-methylpyrazole
CID 25248891
3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051
2-methyl-1-[(1S,4R)-4-(2-methyl-4-nitroimidazol-1-yl)cyclopent-2-en-1-yl]-4-nitroimidazole
CID 10781787
1-(3,4-dimethylphenyl)sulfonyl-1,2,4-triazole
CID 91901890
3,4-dimethyl-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 22774279
1-(cyclopentanecarbonyl)-3-(3,4-dimethylphenyl)sulfonylimidazol-2-one
CID 8593975
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 20896378
1-(3-fluorophenyl)-2-methyl-4-nitroimidazole
CID 24756750
(3-nitrophenyl) 3,4-dimethylbenzenesulfonate
CID 26947523

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-2-methyl-4-nitroimidazole?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-2-methyl-4-nitroimidazole (CID 762295) is 1-(3,4-dimethylphenyl)sulfonyl-2-methyl-4-nitroimidazole.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-2-methyl-4-nitroimidazole?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-2-methyl-4-nitroimidazole is Cc1ccc(S(=O)(=O)n2cc([N+](=O)[O-])nc2C)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-2-methyl-4-nitroimidazole?
The InChIKey is SNPBMXKAOCYLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-8-4-5-11(6-9(8)2)20(18,19)14-7-12(15(16)17)13-10(14)3/h4-7H,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-2-methyl-4-nitroimidazole?
1-(3,4-dimethylphenyl)sulfonyl-2-methyl-4-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-(3,4-dimethylphenyl)sulfonyl-2-methyl-4-nitroimidazole is sourced from PubChem (CID 762295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).