1-(2-chloro-5-nitrophenyl)sulfonyl-2-ethyl-4-methylimidazole

C12H12ClN3O4S — CID 839482

IUPAC1-(2-chloro-5-nitrophenyl)sulfonyl-2-ethyl-4-methylimidazole
SMILESCCc1nc(C)cn1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H12ClN3O4S/c1-3-12-14-8(2)7-15(12)21(19,20)11-6-9(16(17)18)4-5-10(11)13/h4-7H,3H2,1-2H3
InChIKeyGJTJFBHITMENPA-UHFFFAOYSA-N
MW329.77 g/mol
LogP2.55
Rot. Bonds4

About 1-(2-chloro-5-nitrophenyl)sulfonyl-2-ethyl-4-methylimidazole

1-(2-chloro-5-nitrophenyl)sulfonyl-2-ethyl-4-methylimidazole (PubChem CID 839482) has the molecular formula C12H12ClN3O4S and a molecular weight of 329.77 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)sulfonyl-2-ethyl-4-methylimidazole.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)sulfonyl-2-ethyl-4-methylimidazole
PubChem CID839482
Molecular FormulaC12H12ClN3O4S
Molecular Weight329.77 g/mol
Exact Mass329.02
IUPAC Name1-(2-chloro-5-nitrophenyl)sulfonyl-2-ethyl-4-methylimidazole
SMILESCCc1nc(C)cn1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H12ClN3O4S/c1-3-12-14-8(2)7-15(12)21(19,20)11-6-9(16(17)18)4-5-10(11)13/h4-7H,3H2,1-2H3
InChIKeyGJTJFBHITMENPA-UHFFFAOYSA-N
XLogP2.55
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 52.55
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'}

Analyze 1-(2-chloro-5-nitrophenyl)sulfonyl-2-ethyl-4-methylimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Ethyl-1-(2-nitro-benzenesulfonyl)-1H-imidazole
CID 699058
1-(2-chloro-5-nitrobenzenesulfonyl)-1H-1,3-benzodiazole
CID 805589
1-(2-Chloro-5-nitrophenyl)sulfonyl-2-methylbenzimidazole
CID 1122738
2-Ethyl-1-(3-nitro-benzenesulfonyl)-1H-imidazole
CID 839472
1-(2-Chloro-5-nitrophenyl)sulfonylimidazole
CID 786044
1-(2-Chloro-5-nitro-benzenesulfonyl)-2-methyl-1H-imidazole
CID 775762
1-[(2-Ethyl-4-methylimidazolyl)sulfonyl]-4-nitrobenzene
CID 775475
2-Isopropyl-1-(3-nitro-benzenesulfonyl)-1H-imidazole
CID 839475
1-Chloro-2-{[2-(methylethyl)imidazolyl]sulfonyl}-4-nitrobenzene
CID 3918216
4-Methyl-1-(2-nitrophenyl)sulfonylimidazole
CID 841848
1-Chloro-4-[(2-methylimidazolyl)sulfonyl]-2-nitrobenzene
CID 3648496
4-methyl-1-((3-nitrophenyl)sulfonyl)-1H-imidazole
CID 20105684

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-2-ethyl-4-methylimidazole?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-2-ethyl-4-methylimidazole (CID 839482) is 1-(2-chloro-5-nitrophenyl)sulfonyl-2-ethyl-4-methylimidazole.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)sulfonyl-2-ethyl-4-methylimidazole?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)sulfonyl-2-ethyl-4-methylimidazole is CCc1nc(C)cn1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)sulfonyl-2-ethyl-4-methylimidazole?
The InChIKey is GJTJFBHITMENPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4S/c1-3-12-14-8(2)7-15(12)21(19,20)11-6-9(16(17)18)4-5-10(11)13/h4-7H,3H2,1-2H3.
What are the key properties of 1-(2-chloro-5-nitrophenyl)sulfonyl-2-ethyl-4-methylimidazole?
1-(2-chloro-5-nitrophenyl)sulfonyl-2-ethyl-4-methylimidazole has a molecular weight of 329.77 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)sulfonyl-2-ethyl-4-methylimidazole is sourced from PubChem (CID 839482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).