2-(4-fluorophenyl)-5-(4-methoxybutyl)-1-(4-methylphenyl)sulfonylpyrrolidine

C22H28FNO3S — CID 10201316

IUPAC2-(4-fluorophenyl)-5-(4-methoxybutyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCOCCCCC1CCC(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H28FNO3S/c1-17-6-13-21(14-7-17)28(25,26)24-20(5-3-4-16-27-2)12-15-22(24)18-8-10-19(23)11-9-18/h6-11,13-14,20,22H,3-5,12,15-16H2,1-2H3
InChIKeyCUGJJAHJRATQLU-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.85
Rot. Bonds8

About 2-(4-fluorophenyl)-5-(4-methoxybutyl)-1-(4-methylphenyl)sulfonylpyrrolidine

2-(4-fluorophenyl)-5-(4-methoxybutyl)-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 10201316) has the molecular formula C22H28FNO3S and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(4-methoxybutyl)-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(4-methoxybutyl)-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID10201316
Molecular FormulaC22H28FNO3S
Molecular Weight405.54 g/mol
Exact Mass405.18
IUPAC Name2-(4-fluorophenyl)-5-(4-methoxybutyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCOCCCCC1CCC(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H28FNO3S/c1-17-6-13-21(14-7-17)28(25,26)24-20(5-3-4-16-27-2)12-15-22(24)18-8-10-19(23)11-9-18/h6-11,13-14,20,22H,3-5,12,15-16H2,1-2H3
InChIKeyCUGJJAHJRATQLU-UHFFFAOYSA-N
XLogP4.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 22250478
3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 10292985
[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 22250435
2-[4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butyl]tetrazole
CID 10203835
2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]tetrazole
CID 22250490
1-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]pyrazole
CID 10224403
4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanimidamide
CID 22250424
2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]-5-methyl-1,3-dihydrotetrazole
CID 70019027
1-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]imidazole
CID 10137364
(2S,5S)-2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407869
2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102099481
[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol
CID 11336503

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(4-methoxybutyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 2-(4-fluorophenyl)-5-(4-methoxybutyl)-1-(4-methylphenyl)sulfonylpyrrolidine (CID 10201316) is 2-(4-fluorophenyl)-5-(4-methoxybutyl)-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(4-methoxybutyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-(4-fluorophenyl)-5-(4-methoxybutyl)-1-(4-methylphenyl)sulfonylpyrrolidine is COCCCCC1CCC(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-(4-methoxybutyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is CUGJJAHJRATQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO3S/c1-17-6-13-21(14-7-17)28(25,26)24-20(5-3-4-16-27-2)12-15-22(24)18-8-10-19(23)11-9-18/h6-11,13-14,20,22H,3-5,12,15-16H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-5-(4-methoxybutyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
2-(4-fluorophenyl)-5-(4-methoxybutyl)-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 405.54 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(4-methoxybutyl)-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 10201316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).