2-methyl-1-(4-methylsulfonylphenyl)-5-phenylpyrrole

C18H17NO2S — CID 23635012

IUPAC2-methyl-1-(4-methylsulfonylphenyl)-5-phenylpyrrole
SMILESCc1ccc(-c2ccccc2)n1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H17NO2S/c1-14-8-13-18(15-6-4-3-5-7-15)19(14)16-9-11-17(12-10-16)22(2,20)21/h3-13H,1-2H3
InChIKeyIARFKYBXRSVZEL-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.86
Rot. Bonds3

About 2-methyl-1-(4-methylsulfonylphenyl)-5-phenylpyrrole

2-methyl-1-(4-methylsulfonylphenyl)-5-phenylpyrrole (PubChem CID 23635012) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfonylphenyl)-5-phenylpyrrole.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfonylphenyl)-5-phenylpyrrole
PubChem CID23635012
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name2-methyl-1-(4-methylsulfonylphenyl)-5-phenylpyrrole
SMILESCc1ccc(-c2ccccc2)n1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H17NO2S/c1-14-8-13-18(15-6-4-3-5-7-15)19(14)16-9-11-17(12-10-16)22(2,20)21/h3-13H,1-2H3
InChIKeyIARFKYBXRSVZEL-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

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-methylsulfonylphenyl)-5-phenylpyrrole?
The IUPAC name of 2-methyl-1-(4-methylsulfonylphenyl)-5-phenylpyrrole (CID 23635012) is 2-methyl-1-(4-methylsulfonylphenyl)-5-phenylpyrrole.
What is the SMILES notation for 2-methyl-1-(4-methylsulfonylphenyl)-5-phenylpyrrole?
The canonical SMILES for 2-methyl-1-(4-methylsulfonylphenyl)-5-phenylpyrrole is Cc1ccc(-c2ccccc2)n1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-methyl-1-(4-methylsulfonylphenyl)-5-phenylpyrrole?
The InChIKey is IARFKYBXRSVZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-14-8-13-18(15-6-4-3-5-7-15)19(14)16-9-11-17(12-10-16)22(2,20)21/h3-13H,1-2H3.
What are the key properties of 2-methyl-1-(4-methylsulfonylphenyl)-5-phenylpyrrole?
2-methyl-1-(4-methylsulfonylphenyl)-5-phenylpyrrole 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-methyl-1-(4-methylsulfonylphenyl)-5-phenylpyrrole is sourced from PubChem (CID 23635012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).