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

C21H24FNO4S — CID 22250526

IUPAC4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid
SMILESCc1ccc(S(=O)(=O)N2C(CCCC(=O)O)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FNO4S/c1-15-5-12-19(13-6-15)28(26,27)23-18(3-2-4-21(24)25)11-14-20(23)16-7-9-17(22)10-8-16/h5-10,12-13,18,20H,2-4,11,14H2,1H3,(H,24,25)
InChIKeyIPUCFBFKAWIZTA-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.28
Rot. Bonds7

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

4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid (PubChem CID 22250526) has the molecular formula C21H24FNO4S and a molecular weight of 405.49 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid
PubChem CID22250526
Molecular FormulaC21H24FNO4S
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid
SMILESCc1ccc(S(=O)(=O)N2C(CCCC(=O)O)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FNO4S/c1-15-5-12-19(13-6-15)28(26,27)23-18(3-2-4-21(24)25)11-14-20(23)16-7-9-17(22)10-8-16/h5-10,12-13,18,20H,2-4,11,14H2,1H3,(H,24,25)
InChIKeyIPUCFBFKAWIZTA-UHFFFAOYSA-N
XLogP4.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid (CID 22250526) is 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid is Cc1ccc(S(=O)(=O)N2C(CCCC(=O)O)CCC2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid?
The InChIKey is IPUCFBFKAWIZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4S/c1-15-5-12-19(13-6-15)28(26,27)23-18(3-2-4-21(24)25)11-14-20(23)16-7-9-17(22)10-8-16/h5-10,12-13,18,20H,2-4,11,14H2,1H3,(H,24,25).
What are the key properties of 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid?
4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid has a molecular weight of 405.49 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 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]butanoic acid is sourced from PubChem (CID 22250526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).