1-(benzenesulfonyl)-2-methyl-5-nitroimidazole

C10H9N3O4S — CID 701466

IUPAC1-(benzenesulfonyl)-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H9N3O4S/c1-8-11-7-10(13(14)15)12(8)18(16,17)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyBQHRDZAARKZGDY-UHFFFAOYSA-N
MW267.27 g/mol
LogP1.34
Rot. Bonds3

About 1-(benzenesulfonyl)-2-methyl-5-nitroimidazole

1-(benzenesulfonyl)-2-methyl-5-nitroimidazole (PubChem CID 701466) has the molecular formula C10H9N3O4S and a molecular weight of 267.27 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-methyl-5-nitroimidazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-methyl-5-nitroimidazole
PubChem CID701466
Molecular FormulaC10H9N3O4S
Molecular Weight267.27 g/mol
Exact Mass267.03
IUPAC Name1-(benzenesulfonyl)-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H9N3O4S/c1-8-11-7-10(13(14)15)12(8)18(16,17)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyBQHRDZAARKZGDY-UHFFFAOYSA-N
XLogP1.34
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 51.34
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-Ethyl-1-(2-nitro-benzenesulfonyl)-1H-imidazole
CID 699058
2-Ethyl-1-(3-nitro-benzenesulfonyl)-1H-imidazole
CID 839472
N-(4-fluorophenyl)sulfonyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 54754343
1-(2,5-Dichlorophenyl)sulfonyl-2-methyl-5-nitroimidazole
CID 775488
2-Methyl-1-(4-methylphenyl)sulfonyl-4-nitroimidazole
CID 15669693
1-(4-Chlorophenyl)sulfonyl-2-methyl-4-nitroimidazole
CID 42644676
1-(4-Fluorophenyl)sulfonyl-2-methyl-4-nitroimidazole
CID 42644917
1-(Benzenesulfonyl)-2-methyl-4-nitroimidazole
CID 45273343
N-(benzenesulfonyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 56666765
2-Methyl-5-nitro-1-[2-(phenylthio)ethyl]-1h-imidazole
CID 68150066
1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, 1-(4-methylbenzenesulfonate)
CID 5050340
1-(Mesitylene-2-sulfonyl)-4-nitroimidazole
CID 3388700

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-methyl-5-nitroimidazole?
The IUPAC name of 1-(benzenesulfonyl)-2-methyl-5-nitroimidazole (CID 701466) is 1-(benzenesulfonyl)-2-methyl-5-nitroimidazole.
What is the SMILES notation for 1-(benzenesulfonyl)-2-methyl-5-nitroimidazole?
The canonical SMILES for 1-(benzenesulfonyl)-2-methyl-5-nitroimidazole is Cc1ncc([N+](=O)[O-])n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-methyl-5-nitroimidazole?
The InChIKey is BQHRDZAARKZGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4S/c1-8-11-7-10(13(14)15)12(8)18(16,17)9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 1-(benzenesulfonyl)-2-methyl-5-nitroimidazole?
1-(benzenesulfonyl)-2-methyl-5-nitroimidazole has a molecular weight of 267.27 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-methyl-5-nitroimidazole is sourced from PubChem (CID 701466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).