1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-(2,4,6-trimethylphenyl)sulfonylmethoxy]ethanone

C29H40N2O5S — CID 69324333

IUPAC1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-(2,4,6-trimethylphenyl)sulfonylmethoxy]ethanone
SMILESCc1cc(C)c(S(=O)(=O)C(OCC(=O)N2CCC(O)(Cc3ccccc3)CC2)C2CCCCN2)c(C)c1
InChIInChI=1S/C29H40N2O5S/c1-21-17-22(2)27(23(3)18-21)37(34,35)28(25-11-7-8-14-30-25)36-20-26(32)31-15-12-29(33,13-16-31)19-24-9-5-4-6-10-24/h4-6,9-10,17-18,25,28,30,33H,7-8,11-16,19-20H2,1-3H3
InChIKeyNEJXIFBWSYMKMK-UHFFFAOYSA-N
MW528.72 g/mol
LogP3.47
Rot. Bonds8

About 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-(2,4,6-trimethylphenyl)sulfonylmethoxy]ethanone

1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-(2,4,6-trimethylphenyl)sulfonylmethoxy]ethanone (PubChem CID 69324333) has the molecular formula C29H40N2O5S and a molecular weight of 528.72 g/mol. Its IUPAC name is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-(2,4,6-trimethylphenyl)sulfonylmethoxy]ethanone.

Molecular Properties

Compound Name1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-(2,4,6-trimethylphenyl)sulfonylmethoxy]ethanone
PubChem CID69324333
Molecular FormulaC29H40N2O5S
Molecular Weight528.72 g/mol
Exact Mass528.27
IUPAC Name1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-(2,4,6-trimethylphenyl)sulfonylmethoxy]ethanone
SMILESCc1cc(C)c(S(=O)(=O)C(OCC(=O)N2CCC(O)(Cc3ccccc3)CC2)C2CCCCN2)c(C)c1
InChIInChI=1S/C29H40N2O5S/c1-21-17-22(2)27(23(3)18-21)37(34,35)28(25-11-7-8-14-30-25)36-20-26(32)31-15-12-29(33,13-16-31)19-24-9-5-4-6-10-24/h4-6,9-10,17-18,25,28,30,33H,7-8,11-16,19-20H2,1-3H3
InChIKeyNEJXIFBWSYMKMK-UHFFFAOYSA-N
XLogP3.47
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.72
LogP ≤ 53.47
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-[piperidin-2-yl-(2,4,6-trimethylphenyl)sulfonylmethoxy]ethanone?
The IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-(2,4,6-trimethylphenyl)sulfonylmethoxy]ethanone (CID 69324333) is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-(2,4,6-trimethylphenyl)sulfonylmethoxy]ethanone.
What is the SMILES notation for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-(2,4,6-trimethylphenyl)sulfonylmethoxy]ethanone?
The canonical SMILES for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-(2,4,6-trimethylphenyl)sulfonylmethoxy]ethanone is Cc1cc(C)c(S(=O)(=O)C(OCC(=O)N2CCC(O)(Cc3ccccc3)CC2)C2CCCCN2)c(C)c1.
What is the InChIKey of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-(2,4,6-trimethylphenyl)sulfonylmethoxy]ethanone?
The InChIKey is NEJXIFBWSYMKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O5S/c1-21-17-22(2)27(23(3)18-21)37(34,35)28(25-11-7-8-14-30-25)36-20-26(32)31-15-12-29(33,13-16-31)19-24-9-5-4-6-10-24/h4-6,9-10,17-18,25,28,30,33H,7-8,11-16,19-20H2,1-3H3.
What are the key properties of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-(2,4,6-trimethylphenyl)sulfonylmethoxy]ethanone?
1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-(2,4,6-trimethylphenyl)sulfonylmethoxy]ethanone has a molecular weight of 528.72 g/mol, XLogP of 3.47, 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-[piperidin-2-yl-(2,4,6-trimethylphenyl)sulfonylmethoxy]ethanone is sourced from PubChem (CID 69324333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).