4-[(E)-3-bromoprop-1-enyl]-1-(4-methylphenyl)sulfonylimidazole

C13H13BrN2O2S — CID 100948429

IUPAC4-[(E)-3-bromoprop-1-enyl]-1-(4-methylphenyl)sulfonylimidazole
SMILESCc1ccc(S(=O)(=O)n2cnc(/C=C/CBr)c2)cc1
InChIInChI=1S/C13H13BrN2O2S/c1-11-4-6-13(7-5-11)19(17,18)16-9-12(15-10-16)3-2-8-14/h2-7,9-10H,8H2,1H3/b3-2+
InChIKeyWSAQORPWPIWYGL-NSCUHMNNSA-N
MW341.23 g/mol
LogP2.84
Rot. Bonds4

About 4-[(E)-3-bromoprop-1-enyl]-1-(4-methylphenyl)sulfonylimidazole

4-[(E)-3-bromoprop-1-enyl]-1-(4-methylphenyl)sulfonylimidazole (PubChem CID 100948429) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 4-[(E)-3-bromoprop-1-enyl]-1-(4-methylphenyl)sulfonylimidazole.

Molecular Properties

Compound Name4-[(E)-3-bromoprop-1-enyl]-1-(4-methylphenyl)sulfonylimidazole
PubChem CID100948429
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name4-[(E)-3-bromoprop-1-enyl]-1-(4-methylphenyl)sulfonylimidazole
SMILESCc1ccc(S(=O)(=O)n2cnc(/C=C/CBr)c2)cc1
InChIInChI=1S/C13H13BrN2O2S/c1-11-4-6-13(7-5-11)19(17,18)16-9-12(15-10-16)3-2-8-14/h2-7,9-10H,8H2,1H3/b3-2+
InChIKeyWSAQORPWPIWYGL-NSCUHMNNSA-N
XLogP2.84
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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
4-methyl-1-(6-methylnaphthalen-2-yl)sulfonylimidazole
CID 50876229
1-(4-methylphenyl)sulfonyl-4-thiophen-2-ylimidazole
CID 132933457
1-(4-methylphenyl)sulfonyl-4-(2-phenylethynyl)imidazole
CID 11120834
1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one
CID 71680984
methyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
CID 561723
[4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol
CID 23082148
azane;1-(4-methylphenyl)sulfonylimidazole
CID 174813676
1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine
CID 12641448
4-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazole
CID 68743668
4-methyl-1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde
CID 102335687

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-bromoprop-1-enyl]-1-(4-methylphenyl)sulfonylimidazole?
The IUPAC name of 4-[(E)-3-bromoprop-1-enyl]-1-(4-methylphenyl)sulfonylimidazole (CID 100948429) is 4-[(E)-3-bromoprop-1-enyl]-1-(4-methylphenyl)sulfonylimidazole.
What is the SMILES notation for 4-[(E)-3-bromoprop-1-enyl]-1-(4-methylphenyl)sulfonylimidazole?
The canonical SMILES for 4-[(E)-3-bromoprop-1-enyl]-1-(4-methylphenyl)sulfonylimidazole is Cc1ccc(S(=O)(=O)n2cnc(/C=C/CBr)c2)cc1.
What is the InChIKey of 4-[(E)-3-bromoprop-1-enyl]-1-(4-methylphenyl)sulfonylimidazole?
The InChIKey is WSAQORPWPIWYGL-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-11-4-6-13(7-5-11)19(17,18)16-9-12(15-10-16)3-2-8-14/h2-7,9-10H,8H2,1H3/b3-2+.
What are the key properties of 4-[(E)-3-bromoprop-1-enyl]-1-(4-methylphenyl)sulfonylimidazole?
4-[(E)-3-bromoprop-1-enyl]-1-(4-methylphenyl)sulfonylimidazole has a molecular weight of 341.23 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-bromoprop-1-enyl]-1-(4-methylphenyl)sulfonylimidazole is sourced from PubChem (CID 100948429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).