2-methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole

C19H19NO2S — CID 10663833

IUPAC2-methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole
SMILESCc1ccc(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H19NO2S/c1-14-4-9-17(10-5-14)20-15(2)6-13-19(20)16-7-11-18(12-8-16)23(3,21)22/h4-13H,1-3H3
InChIKeyJULPDIIDMNHGEC-UHFFFAOYSA-N
MW325.43 g/mol
LogP4.16
Rot. Bonds3

About 2-methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole

2-methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole (PubChem CID 10663833) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole.

Molecular Properties

Compound Name2-methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole
PubChem CID10663833
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name2-methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole
SMILESCc1ccc(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H19NO2S/c1-14-4-9-17(10-5-14)20-15(2)6-13-19(20)16-7-11-18(12-8-16)23(3,21)22/h4-13H,1-3H3
InChIKeyJULPDIIDMNHGEC-UHFFFAOYSA-N
XLogP4.16
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole?
The IUPAC name of 2-methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole (CID 10663833) is 2-methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole.
What is the SMILES notation for 2-methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole?
The canonical SMILES for 2-methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole is Cc1ccc(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 2-methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole?
The InChIKey is JULPDIIDMNHGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-14-4-9-17(10-5-14)20-15(2)6-13-19(20)16-7-11-18(12-8-16)23(3,21)22/h4-13H,1-3H3.
What are the key properties of 2-methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole?
2-methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole has a molecular weight of 325.43 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole is sourced from PubChem (CID 10663833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).