2-ethyl-1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrole

C19H18FNO2S — CID 10807315

IUPAC2-ethyl-1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrole
SMILESCCc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H18FNO2S/c1-3-16-10-13-19(21(16)17-8-6-15(20)7-9-17)14-4-11-18(12-5-14)24(2,22)23/h4-13H,3H2,1-2H3
InChIKeyPGVQUOYOIHIWBC-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.25
Rot. Bonds4

About 2-ethyl-1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrole

2-ethyl-1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrole (PubChem CID 10807315) has the molecular formula C19H18FNO2S and a molecular weight of 343.42 g/mol. Its IUPAC name is 2-ethyl-1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrole.

Molecular Properties

Compound Name2-ethyl-1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrole
PubChem CID10807315
Molecular FormulaC19H18FNO2S
Molecular Weight343.42 g/mol
Exact Mass343.10
IUPAC Name2-ethyl-1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrole
SMILESCCc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H18FNO2S/c1-3-16-10-13-19(21(16)17-8-6-15(20)7-9-17)14-4-11-18(12-5-14)24(2,22)23/h4-13H,3H2,1-2H3
InChIKeyPGVQUOYOIHIWBC-UHFFFAOYSA-N
XLogP4.25
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.25
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-ethyl-1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrole?
The IUPAC name of 2-ethyl-1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrole (CID 10807315) is 2-ethyl-1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrole.
What is the SMILES notation for 2-ethyl-1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrole?
The canonical SMILES for 2-ethyl-1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrole is CCc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-ethyl-1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrole?
The InChIKey is PGVQUOYOIHIWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2S/c1-3-16-10-13-19(21(16)17-8-6-15(20)7-9-17)14-4-11-18(12-5-14)24(2,22)23/h4-13H,3H2,1-2H3.
What are the key properties of 2-ethyl-1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrole?
2-ethyl-1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrole has a molecular weight of 343.42 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrole is sourced from PubChem (CID 10807315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).