1-(4-chloro-3-nitrophenyl)sulfonyl-2-methylimidazole

C10H8ClN3O4S — CID 3648496

IUPAC1-(4-chloro-3-nitrophenyl)sulfonyl-2-methylimidazole
SMILESCc1nccn1S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8ClN3O4S/c1-7-12-4-5-13(7)19(17,18)8-2-3-9(11)10(6-8)14(15)16/h2-6H,1H3
InChIKeyPAYZQQOTBCDWID-UHFFFAOYSA-N
MW301.71 g/mol
LogP1.99
Rot. Bonds3

About 1-(4-chloro-3-nitrophenyl)sulfonyl-2-methylimidazole

1-(4-chloro-3-nitrophenyl)sulfonyl-2-methylimidazole (PubChem CID 3648496) has the molecular formula C10H8ClN3O4S and a molecular weight of 301.71 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)sulfonyl-2-methylimidazole.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)sulfonyl-2-methylimidazole
PubChem CID3648496
Molecular FormulaC10H8ClN3O4S
Molecular Weight301.71 g/mol
Exact Mass300.99
IUPAC Name1-(4-chloro-3-nitrophenyl)sulfonyl-2-methylimidazole
SMILESCc1nccn1S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8ClN3O4S/c1-7-12-4-5-13(7)19(17,18)8-2-3-9(11)10(6-8)14(15)16/h2-6H,1H3
InChIKeyPAYZQQOTBCDWID-UHFFFAOYSA-N
XLogP1.99
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.71
LogP ≤ 51.99
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
1-[(2-chloro-5-nitrophenyl)sulfonyl]-2-ethyl-4-methyl-1H-imidazole
CID 839482
1-(2-Chloro-5-nitrophenyl)sulfonylimidazole
CID 786044
1-(4-Chlorophenyl)sulfonyl-2-methyl-4-nitroimidazole
CID 42644676
2-Methyl-1-(2-methyl-5-nitrophenyl)sulfonylimidazole
CID 740948
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
2-Methyl-4-nitro-1-(4-nitrophenyl)sulfonylimidazole
CID 42644918
1-(4-Chlorophenyl)sulfonyl-2-methyl-5-nitroimidazole
CID 686058
4-methyl-1-((3-nitrophenyl)sulfonyl)-1H-imidazole
CID 20105684

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)sulfonyl-2-methylimidazole?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)sulfonyl-2-methylimidazole (CID 3648496) is 1-(4-chloro-3-nitrophenyl)sulfonyl-2-methylimidazole.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)sulfonyl-2-methylimidazole?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)sulfonyl-2-methylimidazole is Cc1nccn1S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)sulfonyl-2-methylimidazole?
The InChIKey is PAYZQQOTBCDWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O4S/c1-7-12-4-5-13(7)19(17,18)8-2-3-9(11)10(6-8)14(15)16/h2-6H,1H3.
What are the key properties of 1-(4-chloro-3-nitrophenyl)sulfonyl-2-methylimidazole?
1-(4-chloro-3-nitrophenyl)sulfonyl-2-methylimidazole has a molecular weight of 301.71 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)sulfonyl-2-methylimidazole is sourced from PubChem (CID 3648496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).