2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methyl]benzenesulfonic acid

C22H26FNO4S — CID 87613951

IUPAC2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methyl]benzenesulfonic acid
SMILESO=C(CCCN1CCCC(Cc2ccccc2S(=O)(=O)O)C1)c1ccc(F)cc1
InChIInChI=1S/C22H26FNO4S/c23-20-11-9-18(10-12-20)21(25)7-4-14-24-13-3-5-17(16-24)15-19-6-1-2-8-22(19)29(26,27)28/h1-2,6,8-12,17H,3-5,7,13-16H2,(H,26,27,28)
InChIKeyUFULWFHCFZHCOY-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.99
Rot. Bonds8

About 2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methyl]benzenesulfonic acid

2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methyl]benzenesulfonic acid (PubChem CID 87613951) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methyl]benzenesulfonic acid
PubChem CID87613951
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methyl]benzenesulfonic acid
SMILESO=C(CCCN1CCCC(Cc2ccccc2S(=O)(=O)O)C1)c1ccc(F)cc1
InChIInChI=1S/C22H26FNO4S/c23-20-11-9-18(10-12-20)21(25)7-4-14-24-13-3-5-17(16-24)15-19-6-1-2-8-22(19)29(26,27)28/h1-2,6,8-12,17H,3-5,7,13-16H2,(H,26,27,28)
InChIKeyUFULWFHCFZHCOY-UHFFFAOYSA-N
XLogP3.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methoxy]benzoic acid
CID 69153756
4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 11058213
1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 64597984
N-[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 70605385
4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 61421543
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride
CID 91986243
1-(4-fluorophenyl)-4-[3-[(2-methylquinolin-8-yl)oxymethyl]piperidin-1-yl]butan-1-one
CID 68892891
1-(4-fluorophenyl)-4-(2-phenylmorpholin-4-yl)butan-1-one
CID 2893561
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-phenylbutan-1-one
CID 63151034
1-[4-[3-[3-[[2-(4-fluoroanilino)phenyl]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 19772029
1-(4-fluorophenyl)-2-[3-[(2-fluorophenyl)sulfonylmethyl]azetidin-1-yl]ethanone
CID 11164426

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methyl]benzenesulfonic acid?
The IUPAC name of 2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methyl]benzenesulfonic acid (CID 87613951) is 2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methyl]benzenesulfonic acid is O=C(CCCN1CCCC(Cc2ccccc2S(=O)(=O)O)C1)c1ccc(F)cc1.
What is the InChIKey of 2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methyl]benzenesulfonic acid?
The InChIKey is UFULWFHCFZHCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO4S/c23-20-11-9-18(10-12-20)21(25)7-4-14-24-13-3-5-17(16-24)15-19-6-1-2-8-22(19)29(26,27)28/h1-2,6,8-12,17H,3-5,7,13-16H2,(H,26,27,28).
What are the key properties of 2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methyl]benzenesulfonic acid?
2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methyl]benzenesulfonic acid has a molecular weight of 419.52 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 87613951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).