2-ethyl-1-(3-nitrophenyl)sulfonylimidazole

C11H11N3O4S — CID 839472

IUPAC2-ethyl-1-(3-nitrophenyl)sulfonylimidazole
SMILESCCc1nccn1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O4S/c1-2-11-12-6-7-13(11)19(17,18)10-5-3-4-9(8-10)14(15)16/h3-8H,2H2,1H3
InChIKeyABZADKJVLLTSOC-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.59
Rot. Bonds4

About 2-ethyl-1-(3-nitrophenyl)sulfonylimidazole

2-ethyl-1-(3-nitrophenyl)sulfonylimidazole (PubChem CID 839472) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is 2-ethyl-1-(3-nitrophenyl)sulfonylimidazole.

Molecular Properties

Compound Name2-ethyl-1-(3-nitrophenyl)sulfonylimidazole
PubChem CID839472
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC Name2-ethyl-1-(3-nitrophenyl)sulfonylimidazole
SMILESCCc1nccn1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O4S/c1-2-11-12-6-7-13(11)19(17,18)10-5-3-4-9(8-10)14(15)16/h3-8H,2H2,1H3
InChIKeyABZADKJVLLTSOC-UHFFFAOYSA-N
XLogP1.59
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.59
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

N-[3-(1H-imidazol-1-yl)propyl]-3-nitrobenzenesulfonamide
CID 2952423
2-Ethyl-1-(2-nitro-benzenesulfonyl)-1H-imidazole
CID 699058
US8980932, 6a (DH307)
CID 72713106
US8980932, 6d (DH308)
CID 72713108
1-[(2-chloro-5-nitrophenyl)sulfonyl]-2-ethyl-4-methyl-1H-imidazole
CID 839482
N,N-diethyl-4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide
CID 4788357
4-(3-Imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide
CID 4845779
N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide
CID 44304551
N-[3-(1H-Imidazol-4-yl)-propyl]-4-nitro-benzenesulfonamide
CID 44308903
1-(2-Chloro-5-nitrophenyl)sulfonylimidazole
CID 786044
1-(4-Fluorophenyl)sulfonyl-2-methyl-4-nitroimidazole
CID 42644917
1-(Benzenesulfonyl)-2-methyl-4-nitroimidazole
CID 45273343

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(3-nitrophenyl)sulfonylimidazole?
The IUPAC name of 2-ethyl-1-(3-nitrophenyl)sulfonylimidazole (CID 839472) is 2-ethyl-1-(3-nitrophenyl)sulfonylimidazole.
What is the SMILES notation for 2-ethyl-1-(3-nitrophenyl)sulfonylimidazole?
The canonical SMILES for 2-ethyl-1-(3-nitrophenyl)sulfonylimidazole is CCc1nccn1S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-ethyl-1-(3-nitrophenyl)sulfonylimidazole?
The InChIKey is ABZADKJVLLTSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c1-2-11-12-6-7-13(11)19(17,18)10-5-3-4-9(8-10)14(15)16/h3-8H,2H2,1H3.
What are the key properties of 2-ethyl-1-(3-nitrophenyl)sulfonylimidazole?
2-ethyl-1-(3-nitrophenyl)sulfonylimidazole has a molecular weight of 281.29 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(3-nitrophenyl)sulfonylimidazole is sourced from PubChem (CID 839472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).