4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanimidamide

C21H26FN3O2S — CID 22250424

IUPAC4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanimidamide
SMILES[H]/N=C(\N)CCCC1CCC(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26FN3O2S/c1-15-5-12-19(13-6-15)28(26,27)25-18(3-2-4-21(23)24)11-14-20(25)16-7-9-17(22)10-8-16/h5-10,12-13,18,20H,2-4,11,14H2,1H3,(H3,23,24)
InChIKeyZYNQSYUDNXMKEY-UHFFFAOYSA-N
MW403.52 g/mol
LogP4.13
Rot. Bonds7

About 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanimidamide

4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanimidamide (PubChem CID 22250424) has the molecular formula C21H26FN3O2S and a molecular weight of 403.52 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanimidamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanimidamide
PubChem CID22250424
Molecular FormulaC21H26FN3O2S
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC Name4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanimidamide
SMILES[H]/N=C(\N)CCCC1CCC(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26FN3O2S/c1-15-5-12-19(13-6-15)28(26,27)25-18(3-2-4-21(23)24)11-14-20(25)16-7-9-17(22)10-8-16/h5-10,12-13,18,20H,2-4,11,14H2,1H3,(H3,23,24)
InChIKeyZYNQSYUDNXMKEY-UHFFFAOYSA-N
XLogP4.13
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 10292985
2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 22250478
[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 22250435
2-(4-fluorophenyl)-5-(4-methoxybutyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 10201316
1-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]pyrazole
CID 10224403
2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]tetrazole
CID 22250490
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]-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
5-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2H-tetrazole
CID 22250448
2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102099481

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanimidamide?
The IUPAC name of 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanimidamide (CID 22250424) is 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanimidamide.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanimidamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanimidamide is [H]/N=C(\N)CCCC1CCC(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanimidamide?
The InChIKey is ZYNQSYUDNXMKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2S/c1-15-5-12-19(13-6-15)28(26,27)25-18(3-2-4-21(23)24)11-14-20(25)16-7-9-17(22)10-8-16/h5-10,12-13,18,20H,2-4,11,14H2,1H3,(H3,23,24).
What are the key properties of 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanimidamide?
4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanimidamide has a molecular weight of 403.52 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanimidamide is sourced from PubChem (CID 22250424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).