4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methylsulfinyl]benzoic acid

C22H24N2O4S — CID 67372108

IUPAC4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methylsulfinyl]benzoic acid
SMILESN#Cc1ccc(CCN2CCC(O)(CS(=O)c3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C22H24N2O4S/c23-15-18-3-1-17(2-4-18)9-12-24-13-10-22(27,11-14-24)16-29(28)20-7-5-19(6-8-20)21(25)26/h1-8,27H,9-14,16H2,(H,25,26)
InChIKeyUENMNQZBDLYTOR-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.43
Rot. Bonds7

About 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methylsulfinyl]benzoic acid

4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methylsulfinyl]benzoic acid (PubChem CID 67372108) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methylsulfinyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methylsulfinyl]benzoic acid
PubChem CID67372108
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methylsulfinyl]benzoic acid
SMILESN#Cc1ccc(CCN2CCC(O)(CS(=O)c3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C22H24N2O4S/c23-15-18-3-1-17(2-4-18)9-12-24-13-10-22(27,11-14-24)16-29(28)20-7-5-19(6-8-20)21(25)26/h1-8,27H,9-14,16H2,(H,25,26)
InChIKeyUENMNQZBDLYTOR-UHFFFAOYSA-N
XLogP2.43
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methylsulfinyl]benzoic acid?
The IUPAC name of 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methylsulfinyl]benzoic acid (CID 67372108) is 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methylsulfinyl]benzoic acid.
What is the SMILES notation for 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methylsulfinyl]benzoic acid?
The canonical SMILES for 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methylsulfinyl]benzoic acid is N#Cc1ccc(CCN2CCC(O)(CS(=O)c3ccc(C(=O)O)cc3)CC2)cc1.
What is the InChIKey of 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methylsulfinyl]benzoic acid?
The InChIKey is UENMNQZBDLYTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c23-15-18-3-1-17(2-4-18)9-12-24-13-10-22(27,11-14-24)16-29(28)20-7-5-19(6-8-20)21(25)26/h1-8,27H,9-14,16H2,(H,25,26).
What are the key properties of 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methylsulfinyl]benzoic acid?
4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methylsulfinyl]benzoic acid has a molecular weight of 412.51 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methylsulfinyl]benzoic acid is sourced from PubChem (CID 67372108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).