3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrole

C13H15NO2S — CID 12933124

IUPAC3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
SMILESCc1ccc(S(=O)(=O)n2cc(C)c(C)c2)cc1
InChIInChI=1S/C13H15NO2S/c1-10-4-6-13(7-5-10)17(15,16)14-8-11(2)12(3)9-14/h4-9H,1-3H3
InChIKeyHTGIVVCNIBJTQI-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.65
Rot. Bonds2

About 3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrole

3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrole (PubChem CID 12933124) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrole.

Molecular Properties

Compound Name3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
PubChem CID12933124
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
SMILESCc1ccc(S(=O)(=O)n2cc(C)c(C)c2)cc1
InChIInChI=1S/C13H15NO2S/c1-10-4-6-13(7-5-10)17(15,16)14-8-11(2)12(3)9-14/h4-9H,1-3H3
InChIKeyHTGIVVCNIBJTQI-UHFFFAOYSA-N
XLogP2.65
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrole?
The IUPAC name of 3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrole (CID 12933124) is 3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrole.
What is the SMILES notation for 3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrole?
The canonical SMILES for 3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrole is Cc1ccc(S(=O)(=O)n2cc(C)c(C)c2)cc1.
What is the InChIKey of 3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrole?
The InChIKey is HTGIVVCNIBJTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-10-4-6-13(7-5-10)17(15,16)14-8-11(2)12(3)9-14/h4-9H,1-3H3.
What are the key properties of 3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrole?
3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrole has a molecular weight of 249.33 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrole is sourced from PubChem (CID 12933124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).