2-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrrole

C18H17NO2S — CID 54105275

IUPAC2-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrrole
SMILESCc1ccc(-c2cccn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H17NO2S/c1-14-5-7-15(8-6-14)18-4-3-13-19(18)16-9-11-17(12-10-16)22(2,20)21/h3-13H,1-2H3
InChIKeyNDHMQFHKZUMEIO-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.86
Rot. Bonds3

About 2-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrrole

2-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrrole (PubChem CID 54105275) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrrole.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrrole
PubChem CID54105275
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name2-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrrole
SMILESCc1ccc(-c2cccn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H17NO2S/c1-14-5-7-15(8-6-14)18-4-3-13-19(18)16-9-11-17(12-10-16)22(2,20)21/h3-13H,1-2H3
InChIKeyNDHMQFHKZUMEIO-UHFFFAOYSA-N
XLogP3.86
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrrole?
The IUPAC name of 2-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrrole (CID 54105275) is 2-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrrole.
What is the SMILES notation for 2-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrrole?
The canonical SMILES for 2-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrrole is Cc1ccc(-c2cccn2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrrole?
The InChIKey is NDHMQFHKZUMEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-14-5-7-15(8-6-14)18-4-3-13-19(18)16-9-11-17(12-10-16)22(2,20)21/h3-13H,1-2H3.
What are the key properties of 2-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrrole?
2-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrrole has a molecular weight of 311.41 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrrole is sourced from PubChem (CID 54105275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).