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

C21H22FNO3S — CID 24951165

IUPAC1-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
SMILESCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H22FNO3S/c1-15-17(12-13-26-2)14-21(23(15)19-8-6-18(22)7-9-19)16-4-10-20(11-5-16)27(3,24)25/h4-11,14H,12-13H2,1-3H3
InChIKeyWVSCJHNPJSMDST-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.18
Rot. Bonds6

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

1-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole (PubChem CID 24951165) has the molecular formula C21H22FNO3S and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
PubChem CID24951165
Molecular FormulaC21H22FNO3S
Molecular Weight387.48 g/mol
Exact Mass387.13
IUPAC Name1-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
SMILESCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H22FNO3S/c1-15-17(12-13-26-2)14-21(23(15)19-8-6-18(22)7-9-19)16-4-10-20(11-5-16)27(3,24)25/h4-11,14H,12-13H2,1-3H3
InChIKeyWVSCJHNPJSMDST-UHFFFAOYSA-N
XLogP4.18
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.18
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)-3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The IUPAC name of 1-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole (CID 24951165) is 1-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The canonical SMILES for 1-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole is COCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of 1-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The InChIKey is WVSCJHNPJSMDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3S/c1-15-17(12-13-26-2)14-21(23(15)19-8-6-18(22)7-9-19)16-4-10-20(11-5-16)27(3,24)25/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
1-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole has a molecular weight of 387.48 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole is sourced from PubChem (CID 24951165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).