1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[(4-chlorophenyl)sulfonyl-piperidin-2-ylmethoxy]ethanone

C26H33ClN2O5S — CID 69321080

IUPAC1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[(4-chlorophenyl)sulfonyl-piperidin-2-ylmethoxy]ethanone
SMILESO=C(COC(C1CCCCN1)S(=O)(=O)c1ccc(Cl)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C26H33ClN2O5S/c27-21-9-11-22(12-10-21)35(32,33)25(23-8-4-5-15-28-23)34-19-24(30)29-16-13-26(31,14-17-29)18-20-6-2-1-3-7-20/h1-3,6-7,9-12,23,25,28,31H,4-5,8,13-19H2
InChIKeyVGUPCEIVSWWNAX-UHFFFAOYSA-N
MW521.08 g/mol
LogP3.19
Rot. Bonds8

About 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[(4-chlorophenyl)sulfonyl-piperidin-2-ylmethoxy]ethanone

1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[(4-chlorophenyl)sulfonyl-piperidin-2-ylmethoxy]ethanone (PubChem CID 69321080) has the molecular formula C26H33ClN2O5S and a molecular weight of 521.08 g/mol. Its IUPAC name is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[(4-chlorophenyl)sulfonyl-piperidin-2-ylmethoxy]ethanone.

Molecular Properties

Compound Name1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[(4-chlorophenyl)sulfonyl-piperidin-2-ylmethoxy]ethanone
PubChem CID69321080
Molecular FormulaC26H33ClN2O5S
Molecular Weight521.08 g/mol
Exact Mass520.18
IUPAC Name1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[(4-chlorophenyl)sulfonyl-piperidin-2-ylmethoxy]ethanone
SMILESO=C(COC(C1CCCCN1)S(=O)(=O)c1ccc(Cl)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C26H33ClN2O5S/c27-21-9-11-22(12-10-21)35(32,33)25(23-8-4-5-15-28-23)34-19-24(30)29-16-13-26(31,14-17-29)18-20-6-2-1-3-7-20/h1-3,6-7,9-12,23,25,28,31H,4-5,8,13-19H2
InChIKeyVGUPCEIVSWWNAX-UHFFFAOYSA-N
XLogP3.19
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.08
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[(4-chlorophenyl)sulfonyl-piperidin-2-ylmethoxy]ethanone?
The IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[(4-chlorophenyl)sulfonyl-piperidin-2-ylmethoxy]ethanone (CID 69321080) is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[(4-chlorophenyl)sulfonyl-piperidin-2-ylmethoxy]ethanone.
What is the SMILES notation for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[(4-chlorophenyl)sulfonyl-piperidin-2-ylmethoxy]ethanone?
The canonical SMILES for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[(4-chlorophenyl)sulfonyl-piperidin-2-ylmethoxy]ethanone is O=C(COC(C1CCCCN1)S(=O)(=O)c1ccc(Cl)cc1)N1CCC(O)(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[(4-chlorophenyl)sulfonyl-piperidin-2-ylmethoxy]ethanone?
The InChIKey is VGUPCEIVSWWNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O5S/c27-21-9-11-22(12-10-21)35(32,33)25(23-8-4-5-15-28-23)34-19-24(30)29-16-13-26(31,14-17-29)18-20-6-2-1-3-7-20/h1-3,6-7,9-12,23,25,28,31H,4-5,8,13-19H2.
What are the key properties of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[(4-chlorophenyl)sulfonyl-piperidin-2-ylmethoxy]ethanone?
1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[(4-chlorophenyl)sulfonyl-piperidin-2-ylmethoxy]ethanone has a molecular weight of 521.08 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[(4-chlorophenyl)sulfonyl-piperidin-2-ylmethoxy]ethanone is sourced from PubChem (CID 69321080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).