5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-pyrrole

C17H13BrFNO2S — CID 10363199

IUPAC5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-pyrrole
SMILESCS(=O)(=O)c1ccc(-c2[nH]c(Br)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H13BrFNO2S/c1-23(21,22)14-8-4-12(5-9-14)17-15(10-16(18)20-17)11-2-6-13(19)7-3-11/h2-10,20H,1H3
InChIKeyMKTRJMGZCKBWGA-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.65
Rot. Bonds3

About 5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-pyrrole

5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-pyrrole (PubChem CID 10363199) has the molecular formula C17H13BrFNO2S and a molecular weight of 394.27 g/mol. Its IUPAC name is 5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-pyrrole.

Molecular Properties

Compound Name5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-pyrrole
PubChem CID10363199
Molecular FormulaC17H13BrFNO2S
Molecular Weight394.27 g/mol
Exact Mass392.98
IUPAC Name5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-pyrrole
SMILESCS(=O)(=O)c1ccc(-c2[nH]c(Br)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H13BrFNO2S/c1-23(21,22)14-8-4-12(5-9-14)17-15(10-16(18)20-17)11-2-6-13(19)7-3-11/h2-10,20H,1H3
InChIKeyMKTRJMGZCKBWGA-UHFFFAOYSA-N
XLogP4.65
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-pyrrole?
The IUPAC name of 5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-pyrrole (CID 10363199) is 5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-pyrrole.
What is the SMILES notation for 5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-pyrrole?
The canonical SMILES for 5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-pyrrole is CS(=O)(=O)c1ccc(-c2[nH]c(Br)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-pyrrole?
The InChIKey is MKTRJMGZCKBWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO2S/c1-23(21,22)14-8-4-12(5-9-14)17-15(10-16(18)20-17)11-2-6-13(19)7-3-11/h2-10,20H,1H3.
What are the key properties of 5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-pyrrole?
5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-pyrrole has a molecular weight of 394.27 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-pyrrole is sourced from PubChem (CID 10363199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).