2,3-dibutyl-1-(4-fluorophenyl)sulfonyl-4-phenylpyrrole

C24H28FNO2S — CID 102508742

IUPAC2,3-dibutyl-1-(4-fluorophenyl)sulfonyl-4-phenylpyrrole
SMILESCCCCc1c(-c2ccccc2)cn(S(=O)(=O)c2ccc(F)cc2)c1CCCC
InChIInChI=1S/C24H28FNO2S/c1-3-5-12-22-23(19-10-8-7-9-11-19)18-26(24(22)13-6-4-2)29(27,28)21-16-14-20(25)15-17-21/h7-11,14-18H,3-6,12-13H2,1-2H3
InChIKeyQSBSHIACGRLUKL-UHFFFAOYSA-N
MW413.56 g/mol
LogP6.22
Rot. Bonds9

About 2,3-dibutyl-1-(4-fluorophenyl)sulfonyl-4-phenylpyrrole

2,3-dibutyl-1-(4-fluorophenyl)sulfonyl-4-phenylpyrrole (PubChem CID 102508742) has the molecular formula C24H28FNO2S and a molecular weight of 413.56 g/mol. Its IUPAC name is 2,3-dibutyl-1-(4-fluorophenyl)sulfonyl-4-phenylpyrrole.

Molecular Properties

Compound Name2,3-dibutyl-1-(4-fluorophenyl)sulfonyl-4-phenylpyrrole
PubChem CID102508742
Molecular FormulaC24H28FNO2S
Molecular Weight413.56 g/mol
Exact Mass413.18
IUPAC Name2,3-dibutyl-1-(4-fluorophenyl)sulfonyl-4-phenylpyrrole
SMILESCCCCc1c(-c2ccccc2)cn(S(=O)(=O)c2ccc(F)cc2)c1CCCC
InChIInChI=1S/C24H28FNO2S/c1-3-5-12-22-23(19-10-8-7-9-11-19)18-26(24(22)13-6-4-2)29(27,28)21-16-14-20(25)15-17-21/h7-11,14-18H,3-6,12-13H2,1-2H3
InChIKeyQSBSHIACGRLUKL-UHFFFAOYSA-N
XLogP6.22
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibutyl-1-(4-fluorophenyl)sulfonyl-4-phenylpyrrole?
The IUPAC name of 2,3-dibutyl-1-(4-fluorophenyl)sulfonyl-4-phenylpyrrole (CID 102508742) is 2,3-dibutyl-1-(4-fluorophenyl)sulfonyl-4-phenylpyrrole.
What is the SMILES notation for 2,3-dibutyl-1-(4-fluorophenyl)sulfonyl-4-phenylpyrrole?
The canonical SMILES for 2,3-dibutyl-1-(4-fluorophenyl)sulfonyl-4-phenylpyrrole is CCCCc1c(-c2ccccc2)cn(S(=O)(=O)c2ccc(F)cc2)c1CCCC.
What is the InChIKey of 2,3-dibutyl-1-(4-fluorophenyl)sulfonyl-4-phenylpyrrole?
The InChIKey is QSBSHIACGRLUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO2S/c1-3-5-12-22-23(19-10-8-7-9-11-19)18-26(24(22)13-6-4-2)29(27,28)21-16-14-20(25)15-17-21/h7-11,14-18H,3-6,12-13H2,1-2H3.
What are the key properties of 2,3-dibutyl-1-(4-fluorophenyl)sulfonyl-4-phenylpyrrole?
2,3-dibutyl-1-(4-fluorophenyl)sulfonyl-4-phenylpyrrole has a molecular weight of 413.56 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutyl-1-(4-fluorophenyl)sulfonyl-4-phenylpyrrole is sourced from PubChem (CID 102508742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).