N-(benzenesulfonyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

C12H12N4O5S — CID 56666765

IUPACN-(benzenesulfonyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12N4O5S/c1-9-13-7-12(16(18)19)15(9)8-11(17)14-22(20,21)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,17)
InChIKeyWGUUIXDGODOOAS-UHFFFAOYSA-N
MW324.32 g/mol
LogP0.60
Rot. Bonds5

About N-(benzenesulfonyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

N-(benzenesulfonyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (PubChem CID 56666765) has the molecular formula C12H12N4O5S and a molecular weight of 324.32 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
PubChem CID56666765
Molecular FormulaC12H12N4O5S
Molecular Weight324.32 g/mol
Exact Mass324.05
IUPAC NameN-(benzenesulfonyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12N4O5S/c1-9-13-7-12(16(18)19)15(9)8-11(17)14-22(20,21)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,17)
InChIKeyWGUUIXDGODOOAS-UHFFFAOYSA-N
XLogP0.60
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 50.60
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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Related Compounds

N-(4-fluorophenyl)sulfonyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 54754343
1-(4-Fluorophenyl)sulfonyl-2-methyl-4-nitroimidazole
CID 42644917
1-(Benzenesulfonyl)-2-methyl-4-nitroimidazole
CID 45273343
2-(2-methyl-5-nitroimidazol-1-yl)-N-(4-methylphenyl)sulfonylacetamide
CID 56670196
N-[4-(2-methyl-4-nitroimidazol-1-yl)sulfonylphenyl]acetamide
CID 42644916
N-(4-chlorophenyl)sulfonyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 56670197
N-(4-bromobenzenesulfonyl)-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetamide
CID 56680356
1-[(4-Fluorophenyl)sulfonyl]-2-methyl-5-nitroimidazole
CID 755286
N-[2-[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]ethyl]benzenesulfonamide chloride
CID 136100431
2-Methyl-5-nitro-1-(phenylsulfonyl)imidazole
CID 701466
8-(Benzenesulfonyl)-1-(1-methyl-1H-imidazole-2-carbonyl)-1,4,8-triazacycloundecan-5-one
CID 110200882
N-(4-fluorophenyl)sulfonyl-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine-4-carboxamide
CID 71571033

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-(benzenesulfonyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (CID 56666765) is N-(benzenesulfonyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-(benzenesulfonyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-(benzenesulfonyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is Cc1ncc([N+](=O)[O-])n1CC(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The InChIKey is WGUUIXDGODOOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5S/c1-9-13-7-12(16(18)19)15(9)8-11(17)14-22(20,21)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,17).
What are the key properties of N-(benzenesulfonyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
N-(benzenesulfonyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide has a molecular weight of 324.32 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 56666765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).