2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone

C26H34N2O4S — CID 125016615

IUPAC2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCCCC1
InChIInChI=1S/C26H34N2O4S/c29-25(27-16-8-3-9-17-27)19-26(22-32-24-13-6-2-7-14-24)15-10-18-28(21-26)33(30,31)20-23-11-4-1-5-12-23/h1-2,4-7,11-14H,3,8-10,15-22H2/t26-/m1/s1
InChIKeyXBQHLJQFXFWMLW-AREMUKBSSA-N
MW470.64 g/mol
LogP4.08
Rot. Bonds8

About 2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone

2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 125016615) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is 2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID125016615
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Name2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCCCC1
InChIInChI=1S/C26H34N2O4S/c29-25(27-16-8-3-9-17-27)19-26(22-32-24-13-6-2-7-14-24)15-10-18-28(21-26)33(30,31)20-23-11-4-1-5-12-23/h1-2,4-7,11-14H,3,8-10,15-22H2/t26-/m1/s1
InChIKeyXBQHLJQFXFWMLW-AREMUKBSSA-N
XLogP4.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(4-ethylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081467
N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124983540
2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125022566
2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125000131
2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081474
3-methyl-1-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 124945844
2-[(3S)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124965702
2-[(3S)-1-(4-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124971564
2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125013729
1-[3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
CID 110081460
1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
CID 125023527
2-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124983058

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone (CID 125016615) is 2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone is O=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCCCC1.
What is the InChIKey of 2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is XBQHLJQFXFWMLW-AREMUKBSSA-N. The full InChI is InChI=1S/C26H34N2O4S/c29-25(27-16-8-3-9-17-27)19-26(22-32-24-13-6-2-7-14-24)15-10-18-28(21-26)33(30,31)20-23-11-4-1-5-12-23/h1-2,4-7,11-14H,3,8-10,15-22H2/t26-/m1/s1.
What are the key properties of 2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 470.64 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 125016615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).