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

C22H26FNO4S — CID 22250474

IUPAC3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pentanoic acid
SMILESCCC(CC(=O)O)C1CCC(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H26FNO4S/c1-3-16(14-22(25)26)20-12-13-21(17-6-8-18(23)9-7-17)24(20)29(27,28)19-10-4-15(2)5-11-19/h4-11,16,20-21H,3,12-14H2,1-2H3,(H,25,26)
InChIKeyDQEOMXOZWZRACV-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.53
Rot. Bonds7

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

3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pentanoic acid (PubChem CID 22250474) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pentanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pentanoic acid
PubChem CID22250474
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pentanoic acid
SMILESCCC(CC(=O)O)C1CCC(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H26FNO4S/c1-3-16(14-22(25)26)20-12-13-21(17-6-8-18(23)9-7-17)24(20)29(27,28)19-10-4-15(2)5-11-19/h4-11,16,20-21H,3,12-14H2,1-2H3,(H,25,26)
InChIKeyDQEOMXOZWZRACV-UHFFFAOYSA-N
XLogP4.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-Fluoro-phenyl)-3-(toluene-4-sulfonylamino)-propionic acid
CID 3121000
2-(4-fluorophenyl)-1-(4-methylbenzenesulfonyl)-6-(4-methylphenyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid (O8)
CID 73299346
2-(4-fluorophenyl)-1-(4-methylbenzenesulfonyl)-6-[4-(propan-2-yl)phenyl]-1,2,5,6-tetrahydropyridine-3-carboxylic acid (B6)
CID 73758228
(2S,6R)-6-(2-fluorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656415
(R)-2-(N-benzyl-4-fluorophenylsulphonamido)-3-methylbutanoic acid
CID 23655713
2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 24747532
(2S,6R)-6-(2-fluorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102605
(2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263551
(2S,5S)-5-tert-butyl-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263571
(2S,5R)-5-ethyl-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263572
(2S,5R)-5-butyl-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263573
(2S,5R)-5-(cyclopentylmethyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263575

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pentanoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pentanoic acid (CID 22250474) is 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pentanoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pentanoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pentanoic acid is CCC(CC(=O)O)C1CCC(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pentanoic acid?
The InChIKey is DQEOMXOZWZRACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO4S/c1-3-16(14-22(25)26)20-12-13-21(17-6-8-18(23)9-7-17)24(20)29(27,28)19-10-4-15(2)5-11-19/h4-11,16,20-21H,3,12-14H2,1-2H3,(H,25,26).
What are the key properties of 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pentanoic acid?
3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pentanoic acid has a molecular weight of 419.52 g/mol, XLogP of 4.53, 7 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]pentanoic acid is sourced from PubChem (CID 22250474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).