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

C23H26FNO3S — CID 24951163

IUPAC1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole
SMILESCCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C23H26FNO3S/c1-4-14-28-15-13-19-16-23(18-5-11-22(12-6-18)29(3,26)27)25(17(19)2)21-9-7-20(24)8-10-21/h5-12,16H,4,13-15H2,1-3H3
InChIKeyZFPJGWIYYKYLKG-UHFFFAOYSA-N
MW415.53 g/mol
LogP4.96
Rot. Bonds8

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

1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole (PubChem CID 24951163) has the molecular formula C23H26FNO3S and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole
PubChem CID24951163
Molecular FormulaC23H26FNO3S
Molecular Weight415.53 g/mol
Exact Mass415.16
IUPAC Name1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole
SMILESCCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C23H26FNO3S/c1-4-14-28-15-13-19-16-23(18-5-11-22(12-6-18)29(3,26)27)25(17(19)2)21-9-7-20(24)8-10-21/h5-12,16H,4,13-15H2,1-3H3
InChIKeyZFPJGWIYYKYLKG-UHFFFAOYSA-N
XLogP4.96
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
CID 2765724
Acetic acid 1-(4-fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-2-methyl-1H-pyrrol-3-ylmethyl ester
CID 9909016
2-methyl-5-[4-(methylsulfonyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole
CID 10619703
1-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-2-methyl-3-(2,2,2-trifluoro-ethyl)-1H-pyrrole
CID 10621562
1-(3,4-difluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole
CID 10641380
2-Methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole
CID 10663833
1-Phenyl-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole
CID 10805003
ethyl 2-methyl-5-[4-(methylsulfonyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-acetate
CID 11476820
ethyl 2-(2-methyl-5-(4-(methylsulfonyl)phenyl)-1-phenyl-1H-pyrrol-3-yl)acetate
CID 11749869
1-(4-fluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole-3-carbonitrile
CID 11792433
ethyl-2-methyl-5-[4-(methylsulfonyl)phenyl]-1-[3,4-(difluoro)phenyl]-1H-pyrrol-3-acetate
CID 23634883
1-(3-fluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-Pyrrole-3-acetic acid ethyl ester
CID 23634884

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole?
The IUPAC name of 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole (CID 24951163) is 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole.
What is the SMILES notation for 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole?
The canonical SMILES for 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole is CCCOCCc1cc(-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-propoxyethyl)pyrrole?
The InChIKey is ZFPJGWIYYKYLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO3S/c1-4-14-28-15-13-19-16-23(18-5-11-22(12-6-18)29(3,26)27)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-propoxyethyl)pyrrole?
1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole has a molecular weight of 415.53 g/mol, XLogP of 4.96, 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-propoxyethyl)pyrrole is sourced from PubChem (CID 24951163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).