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

C21H24FNO4S — CID 22250457

IUPAC3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid
SMILESCc1ccc(S(=O)(=O)N2C(c3ccc(F)cc3)CCC2C(C)CC(=O)O)cc1
InChIInChI=1S/C21H24FNO4S/c1-14-3-9-18(10-4-14)28(26,27)23-19(15(2)13-21(24)25)11-12-20(23)16-5-7-17(22)8-6-16/h3-10,15,19-20H,11-13H2,1-2H3,(H,24,25)
InChIKeyGCMKISMHWJQEHE-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.14
Rot. Bonds6

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

3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid (PubChem CID 22250457) has the molecular formula C21H24FNO4S and a molecular weight of 405.49 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid
PubChem CID22250457
Molecular FormulaC21H24FNO4S
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid
SMILESCc1ccc(S(=O)(=O)N2C(c3ccc(F)cc3)CCC2C(C)CC(=O)O)cc1
InChIInChI=1S/C21H24FNO4S/c1-14-3-9-18(10-4-14)28(26,27)23-19(15(2)13-21(24)25)11-12-20(23)16-5-7-17(22)8-6-16/h3-10,15,19-20H,11-13H2,1-2H3,(H,24,25)
InChIKeyGCMKISMHWJQEHE-UHFFFAOYSA-N
XLogP4.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.14
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]butanoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid (CID 22250457) is 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid is Cc1ccc(S(=O)(=O)N2C(c3ccc(F)cc3)CCC2C(C)CC(=O)O)cc1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid?
The InChIKey is GCMKISMHWJQEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4S/c1-14-3-9-18(10-4-14)28(26,27)23-19(15(2)13-21(24)25)11-12-20(23)16-5-7-17(22)8-6-16/h3-10,15,19-20H,11-13H2,1-2H3,(H,24,25).
What are the key properties of 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid?
3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid has a molecular weight of 405.49 g/mol, XLogP of 4.14, 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]butanoic acid is sourced from PubChem (CID 22250457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).