1-(3,4-dimethylphenyl)sulfonyl-2-ethylimidazole

C13H16N2O2S — CID 645505

IUPAC1-(3,4-dimethylphenyl)sulfonyl-2-ethylimidazole
SMILESCCc1nccn1S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H16N2O2S/c1-4-13-14-7-8-15(13)18(16,17)12-6-5-10(2)11(3)9-12/h5-9H,4H2,1-3H3
InChIKeyCZBQDUCJVZWDNB-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.30
Rot. Bonds3

About 1-(3,4-dimethylphenyl)sulfonyl-2-ethylimidazole

1-(3,4-dimethylphenyl)sulfonyl-2-ethylimidazole (PubChem CID 645505) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-2-ethylimidazole.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-2-ethylimidazole
PubChem CID645505
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-2-ethylimidazole
SMILESCCc1nccn1S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H16N2O2S/c1-4-13-14-7-8-15(13)18(16,17)12-6-5-10(2)11(3)9-12/h5-9H,4H2,1-3H3
InChIKeyCZBQDUCJVZWDNB-UHFFFAOYSA-N
XLogP2.30
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-2-ethylimidazole?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-2-ethylimidazole (CID 645505) is 1-(3,4-dimethylphenyl)sulfonyl-2-ethylimidazole.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-2-ethylimidazole?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-2-ethylimidazole is CCc1nccn1S(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-2-ethylimidazole?
The InChIKey is CZBQDUCJVZWDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-4-13-14-7-8-15(13)18(16,17)12-6-5-10(2)11(3)9-12/h5-9H,4H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-2-ethylimidazole?
1-(3,4-dimethylphenyl)sulfonyl-2-ethylimidazole has a molecular weight of 264.35 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-2-ethylimidazole is sourced from PubChem (CID 645505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).