3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanoic acid

C20H22FNO4S — CID 22250477

IUPAC3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2C(CCC(=O)O)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO4S/c1-14-2-10-18(11-3-14)27(25,26)22-17(9-13-20(23)24)8-12-19(22)15-4-6-16(21)7-5-15/h2-7,10-11,17,19H,8-9,12-13H2,1H3,(H,23,24)
InChIKeyUDZGQZKGGOYATL-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.89
Rot. Bonds6

About 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanoic acid

3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanoic acid (PubChem CID 22250477) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanoic acid
PubChem CID22250477
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2C(CCC(=O)O)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO4S/c1-14-2-10-18(11-3-14)27(25,26)22-17(9-13-20(23)24)8-12-19(22)15-4-6-16(21)7-5-15/h2-7,10-11,17,19H,8-9,12-13H2,1H3,(H,23,24)
InChIKeyUDZGQZKGGOYATL-UHFFFAOYSA-N
XLogP3.89
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanoic acid (CID 22250477) is 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanoic acid is Cc1ccc(S(=O)(=O)N2C(CCC(=O)O)CCC2c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanoic acid?
The InChIKey is UDZGQZKGGOYATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-14-2-10-18(11-3-14)27(25,26)22-17(9-13-20(23)24)8-12-19(22)15-4-6-16(21)7-5-15/h2-7,10-11,17,19H,8-9,12-13H2,1H3,(H,23,24).
What are the key properties of 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanoic acid?
3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanoic acid has a molecular weight of 391.46 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 22250477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).