1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfinylethyl)pyrrole

C23H26FNO3S2 — CID 155521151

IUPAC1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfinylethyl)pyrrole
SMILESCCCS(=O)CCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C23H26FNO3S2/c1-4-14-29(26)15-13-19-16-23(18-5-11-22(12-6-18)30(3,27)28)25(17(19)2)21-9-7-20(24)8-10-21/h5-12,16H,4,13-15H2,1-3H3
InChIKeyIFQFTAVRFSFDFF-UHFFFAOYSA-N
MW447.60 g/mol
LogP4.70
Rot. Bonds8

About 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfinylethyl)pyrrole

1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfinylethyl)pyrrole (PubChem CID 155521151) has the molecular formula C23H26FNO3S2 and a molecular weight of 447.60 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfinylethyl)pyrrole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfinylethyl)pyrrole
PubChem CID155521151
Molecular FormulaC23H26FNO3S2
Molecular Weight447.60 g/mol
Exact Mass447.13
IUPAC Name1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfinylethyl)pyrrole
SMILESCCCS(=O)CCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C23H26FNO3S2/c1-4-14-29(26)15-13-19-16-23(18-5-11-22(12-6-18)30(3,27)28)25(17(19)2)21-9-7-20(24)8-10-21/h5-12,16H,4,13-15H2,1-3H3
InChIKeyIFQFTAVRFSFDFF-UHFFFAOYSA-N
XLogP4.70
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfinylethyl)pyrrole?
The IUPAC name of 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfinylethyl)pyrrole (CID 155521151) is 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfinylethyl)pyrrole.
What is the SMILES notation for 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfinylethyl)pyrrole?
The canonical SMILES for 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfinylethyl)pyrrole is CCCS(=O)CCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfinylethyl)pyrrole?
The InChIKey is IFQFTAVRFSFDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO3S2/c1-4-14-29(26)15-13-19-16-23(18-5-11-22(12-6-18)30(3,27)28)25(17(19)2)21-9-7-20(24)8-10-21/h5-12,16H,4,13-15H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfinylethyl)pyrrole?
1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfinylethyl)pyrrole has a molecular weight of 447.60 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfinylethyl)pyrrole is sourced from PubChem (CID 155521151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).