1-(2-chloro-5-nitrophenyl)sulfonylimidazole

C9H6ClN3O4S — CID 786044

IUPAC1-(2-chloro-5-nitrophenyl)sulfonylimidazole
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)n2ccnc2)c1
InChIInChI=1S/C9H6ClN3O4S/c10-8-2-1-7(13(14)15)5-9(8)18(16,17)12-4-3-11-6-12/h1-6H
InChIKeyQKRWTWOKMZUUMD-UHFFFAOYSA-N
MW287.68 g/mol
LogP1.68
Rot. Bonds3

About 1-(2-chloro-5-nitrophenyl)sulfonylimidazole

1-(2-chloro-5-nitrophenyl)sulfonylimidazole (PubChem CID 786044) has the molecular formula C9H6ClN3O4S and a molecular weight of 287.68 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)sulfonylimidazole.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)sulfonylimidazole
PubChem CID786044
Molecular FormulaC9H6ClN3O4S
Molecular Weight287.68 g/mol
Exact Mass286.98
IUPAC Name1-(2-chloro-5-nitrophenyl)sulfonylimidazole
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)n2ccnc2)c1
InChIInChI=1S/C9H6ClN3O4S/c10-8-2-1-7(13(14)15)5-9(8)18(16,17)12-4-3-11-6-12/h1-6H
InChIKeyQKRWTWOKMZUUMD-UHFFFAOYSA-N
XLogP1.68
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.68
LogP ≤ 51.68
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-(3-nitro-benzenesulfonyl)-1H-imidazole
CID 839472
1-[(2-chloro-5-nitrophenyl)sulfonyl]-2-ethyl-4-methyl-1H-imidazole
CID 839482
1-(2-Chloro-5-nitro-benzenesulfonyl)-2-methyl-1H-imidazole
CID 775762
2-Isopropyl-1-(3-nitro-benzenesulfonyl)-1H-imidazole
CID 839475
1-Chloro-2-{[2-(methylethyl)imidazolyl]sulfonyl}-4-nitrobenzene
CID 3918216
1-Chloro-4-[(2-methylimidazolyl)sulfonyl]-2-nitrobenzene
CID 3648496
4-methyl-1-((3-nitrophenyl)sulfonyl)-1H-imidazole
CID 20105684
4-Nitro-1-(2-nitro-benzenesulfonyl)imidazole
CID 14925951
1-Butyl-3-methylimidazolium m-nitrobenzenesulfonate
CID 129709125
5-amino-2-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 61112472
5-amino-2-chloro-4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 61138248

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonylimidazole?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonylimidazole (CID 786044) is 1-(2-chloro-5-nitrophenyl)sulfonylimidazole.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)sulfonylimidazole?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)sulfonylimidazole is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)n2ccnc2)c1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)sulfonylimidazole?
The InChIKey is QKRWTWOKMZUUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O4S/c10-8-2-1-7(13(14)15)5-9(8)18(16,17)12-4-3-11-6-12/h1-6H.
What are the key properties of 1-(2-chloro-5-nitrophenyl)sulfonylimidazole?
1-(2-chloro-5-nitrophenyl)sulfonylimidazole has a molecular weight of 287.68 g/mol, XLogP of 1.68, 3 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)sulfonylimidazole is sourced from PubChem (CID 786044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).