2-(3-methyl-4-nitrophenyl)sulfonyl-1H-imidazole

C10H9N3O4S — CID 58962404

IUPAC2-(3-methyl-4-nitrophenyl)sulfonyl-1H-imidazole
SMILESCc1cc(S(=O)(=O)c2ncc[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O4S/c1-7-6-8(2-3-9(7)13(14)15)18(16,17)10-11-4-5-12-10/h2-6H,1H3,(H,11,12)
InChIKeyPAHFUHBKHXCUSW-UHFFFAOYSA-N
MW267.27 g/mol
LogP1.46
Rot. Bonds3

About 2-(3-methyl-4-nitrophenyl)sulfonyl-1H-imidazole

2-(3-methyl-4-nitrophenyl)sulfonyl-1H-imidazole (PubChem CID 58962404) has the molecular formula C10H9N3O4S and a molecular weight of 267.27 g/mol. Its IUPAC name is 2-(3-methyl-4-nitrophenyl)sulfonyl-1H-imidazole.

Molecular Properties

Compound Name2-(3-methyl-4-nitrophenyl)sulfonyl-1H-imidazole
PubChem CID58962404
Molecular FormulaC10H9N3O4S
Molecular Weight267.27 g/mol
Exact Mass267.03
IUPAC Name2-(3-methyl-4-nitrophenyl)sulfonyl-1H-imidazole
SMILESCc1cc(S(=O)(=O)c2ncc[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O4S/c1-7-6-8(2-3-9(7)13(14)15)18(16,17)10-11-4-5-12-10/h2-6H,1H3,(H,11,12)
InChIKeyPAHFUHBKHXCUSW-UHFFFAOYSA-N
XLogP1.46
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(1H-imidazol-2-ylsulfonyl)-2-nitrophenyl]-1H-imidazole
CID 67618442
2-(1H-imidazol-2-ylsulfonyl)-6-methoxy-3-nitropyridine
CID 153406645
N-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64531322
2-(4-methyl-2-nitrophenyl)-1H-imidazole
CID 67618498
4-fluoro-N-(1H-imidazol-2-yl)-3-methyl-5-nitrobenzenesulfonamide
CID 115421974
4-(3-methyl-4-nitrophenoxy)pyridin-2-amine
CID 23153294
3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide
CID 82855179
N,3-dimethyl-N-(6-methylpyridazin-3-yl)-4-nitrobenzenesulfonamide
CID 122151055
N-(1H-imidazol-2-yl)-5-methyl-2-nitrobenzamide
CID 65461031
3-(3-methyl-4-nitrophenoxy)pyridine
CID 19042898
3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 64529928
4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide
CID 64532316

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-nitrophenyl)sulfonyl-1H-imidazole?
The IUPAC name of 2-(3-methyl-4-nitrophenyl)sulfonyl-1H-imidazole (CID 58962404) is 2-(3-methyl-4-nitrophenyl)sulfonyl-1H-imidazole.
What is the SMILES notation for 2-(3-methyl-4-nitrophenyl)sulfonyl-1H-imidazole?
The canonical SMILES for 2-(3-methyl-4-nitrophenyl)sulfonyl-1H-imidazole is Cc1cc(S(=O)(=O)c2ncc[nH]2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-4-nitrophenyl)sulfonyl-1H-imidazole?
The InChIKey is PAHFUHBKHXCUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4S/c1-7-6-8(2-3-9(7)13(14)15)18(16,17)10-11-4-5-12-10/h2-6H,1H3,(H,11,12).
What are the key properties of 2-(3-methyl-4-nitrophenyl)sulfonyl-1H-imidazole?
2-(3-methyl-4-nitrophenyl)sulfonyl-1H-imidazole has a molecular weight of 267.27 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitrophenyl)sulfonyl-1H-imidazole is sourced from PubChem (CID 58962404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).