3-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid

C18H18FNO4S — CID 110607825

IUPAC3-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCCC2Cc2ccc(F)cc2)c1
InChIInChI=1S/C18H18FNO4S/c19-15-8-6-13(7-9-15)11-16-4-2-10-20(16)25(23,24)17-5-1-3-14(12-17)18(21)22/h1,3,5-9,12,16H,2,4,10-11H2,(H,21,22)
InChIKeyJXFFWBYXRWVMBO-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.92
Rot. Bonds5

About 3-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid

3-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid (PubChem CID 110607825) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid
PubChem CID110607825
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name3-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCCC2Cc2ccc(F)cc2)c1
InChIInChI=1S/C18H18FNO4S/c19-15-8-6-13(7-9-15)11-16-4-2-10-20(16)25(23,24)17-5-1-3-14(12-17)18(21)22/h1,3,5-9,12,16H,2,4,10-11H2,(H,21,22)
InChIKeyJXFFWBYXRWVMBO-UHFFFAOYSA-N
XLogP2.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 110411418
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-[(4-fluorophenyl)methyl]pyrrolidine
CID 110601884
2-benzyl-1-(3-chlorophenyl)sulfonylpyrrolidine
CID 24627301
1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 79028773
1-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 66260795
3-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 109065546
1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546295
[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-phenylmethanone
CID 110411316
1-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 75400479
1-[3-(2-propylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 83045893
[3-(2-ethylpiperidin-1-yl)sulfonylphenyl]-pyrrolidin-1-ylmethanone
CID 47952525
3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
CID 120691977

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid (CID 110607825) is 3-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCCC2Cc2ccc(F)cc2)c1.
What is the InChIKey of 3-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is JXFFWBYXRWVMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c19-15-8-6-13(7-9-15)11-16-4-2-10-20(16)25(23,24)17-5-1-3-14(12-17)18(21)22/h1,3,5-9,12,16H,2,4,10-11H2,(H,21,22).
What are the key properties of 3-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid?
3-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid has a molecular weight of 363.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 110607825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).