2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetamide

C20H19FN2O3S — CID 68803242

IUPAC2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetamide
SMILESCc1c(CC(N)=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O3S/c1-13-15(12-20(22)24)11-19(23(13)17-7-5-16(21)6-8-17)14-3-9-18(10-4-14)27(2,25)26/h3-11H,12H2,1-2H3,(H2,22,24)
InChIKeyMKDWEUOTOFVCSS-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.02
Rot. Bonds5

About 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetamide

2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetamide (PubChem CID 68803242) has the molecular formula C20H19FN2O3S and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetamide
PubChem CID68803242
Molecular FormulaC20H19FN2O3S
Molecular Weight386.45 g/mol
Exact Mass386.11
IUPAC Name2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetamide
SMILESCc1c(CC(N)=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O3S/c1-13-15(12-20(22)24)11-19(23(13)17-7-5-16(21)6-8-17)14-3-9-18(10-4-14)27(2,25)26/h3-11H,12H2,1-2H3,(H2,22,24)
InChIKeyMKDWEUOTOFVCSS-UHFFFAOYSA-N
XLogP3.02
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
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 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetamide?
The IUPAC name of 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetamide (CID 68803242) is 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetamide.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetamide?
The canonical SMILES for 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetamide is Cc1c(CC(N)=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetamide?
The InChIKey is MKDWEUOTOFVCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3S/c1-13-15(12-20(22)24)11-19(23(13)17-7-5-16(21)6-8-17)14-3-9-18(10-4-14)27(2,25)26/h3-11H,12H2,1-2H3,(H2,22,24).
What are the key properties of 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetamide?
2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetamide has a molecular weight of 386.45 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetamide is sourced from PubChem (CID 68803242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).