1-(4-methylphenyl)sulfonyl-4-(2-phenylethynyl)imidazole

C18H14N2O2S — CID 11120834

IUPAC1-(4-methylphenyl)sulfonyl-4-(2-phenylethynyl)imidazole
SMILESCc1ccc(S(=O)(=O)n2cnc(C#Cc3ccccc3)c2)cc1
InChIInChI=1S/C18H14N2O2S/c1-15-7-11-18(12-8-15)23(21,22)20-13-17(19-14-20)10-9-16-5-3-2-4-6-16/h2-8,11-14H,1H3
InChIKeyFEKZGSROEBVZQE-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.83
Rot. Bonds2

About 1-(4-methylphenyl)sulfonyl-4-(2-phenylethynyl)imidazole

1-(4-methylphenyl)sulfonyl-4-(2-phenylethynyl)imidazole (PubChem CID 11120834) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-(2-phenylethynyl)imidazole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-(2-phenylethynyl)imidazole
PubChem CID11120834
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name1-(4-methylphenyl)sulfonyl-4-(2-phenylethynyl)imidazole
SMILESCc1ccc(S(=O)(=O)n2cnc(C#Cc3ccccc3)c2)cc1
InChIInChI=1S/C18H14N2O2S/c1-15-7-11-18(12-8-15)23(21,22)20-13-17(19-14-20)10-9-16-5-3-2-4-6-16/h2-8,11-14H,1H3
InChIKeyFEKZGSROEBVZQE-UHFFFAOYSA-N
XLogP2.83
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)sulfonylimidazole-4-carboxylic acid
CID 26967023
2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile
CID 70038414
2,5-dimethyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylpyrrole
CID 139886765
1-(4-methylphenyl)sulfonyl-4-thiophen-2-ylimidazole
CID 132933457
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
4-[(E)-3-bromoprop-1-enyl]-1-(4-methylphenyl)sulfonylimidazole
CID 100948429
1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine
CID 12641448
1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one
CID 134852452
1-(4-methylphenyl)sulfonyl-3,5-diphenyl-1,2,4-triazole
CID 86233643
4-methyl-1-(6-methylnaphthalen-2-yl)sulfonylimidazole
CID 50876229
3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrole
CID 102126932
4-methyl-N-(phenylimino-λ4-sulfanylidene)benzenesulfonamide
CID 23936503

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(2-phenylethynyl)imidazole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(2-phenylethynyl)imidazole (CID 11120834) is 1-(4-methylphenyl)sulfonyl-4-(2-phenylethynyl)imidazole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-(2-phenylethynyl)imidazole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-(2-phenylethynyl)imidazole is Cc1ccc(S(=O)(=O)n2cnc(C#Cc3ccccc3)c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-(2-phenylethynyl)imidazole?
The InChIKey is FEKZGSROEBVZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S/c1-15-7-11-18(12-8-15)23(21,22)20-13-17(19-14-20)10-9-16-5-3-2-4-6-16/h2-8,11-14H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-(2-phenylethynyl)imidazole?
1-(4-methylphenyl)sulfonyl-4-(2-phenylethynyl)imidazole has a molecular weight of 322.39 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-(2-phenylethynyl)imidazole is sourced from PubChem (CID 11120834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).