2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone

C26H34N2O5S — CID 125000131

IUPAC2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)cc1
InChIInChI=1S/C26H34N2O5S/c1-32-22-11-13-24(14-12-22)34(30,31)28-18-8-15-26(20-28,21-33-23-9-4-2-5-10-23)19-25(29)27-16-6-3-7-17-27/h2,4-5,9-14H,3,6-8,15-21H2,1H3/t26-/m1/s1
InChIKeyRTSKGOTVUFMBLM-AREMUKBSSA-N
MW486.63 g/mol
LogP3.95
Rot. Bonds8

About 2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone

2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 125000131) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is 2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID125000131
Molecular FormulaC26H34N2O5S
Molecular Weight486.63 g/mol
Exact Mass486.22
IUPAC Name2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)cc1
InChIInChI=1S/C26H34N2O5S/c1-32-22-11-13-24(14-12-22)34(30,31)28-18-8-15-26(20-28,21-33-23-9-4-2-5-10-23)19-25(29)27-16-6-3-7-17-27/h2,4-5,9-14H,3,6-8,15-21H2,1H3/t26-/m1/s1
InChIKeyRTSKGOTVUFMBLM-AREMUKBSSA-N
XLogP3.95
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

2-[1-(4-ethylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081467
2-[(3S)-1-(4-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124971564
2-[(3S)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124965702
2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125016615
2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125022566
2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080909
2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081474
2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081524
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 125022550
2-[(3S)-1-(4-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124977428
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124979940
3-methyl-1-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 124945844

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone (CID 125000131) is 2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone is COc1ccc(S(=O)(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)cc1.
What is the InChIKey of 2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is RTSKGOTVUFMBLM-AREMUKBSSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-32-22-11-13-24(14-12-22)34(30,31)28-18-8-15-26(20-28,21-33-23-9-4-2-5-10-23)19-25(29)27-16-6-3-7-17-27/h2,4-5,9-14H,3,6-8,15-21H2,1H3/t26-/m1/s1.
What are the key properties of 2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 486.63 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 125000131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).