1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]ethanone

C28H38N2O6S — CID 25009090

IUPAC1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]ethanone
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2CCOCC(=O)N2CCC(O)(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H38N2O6S/c1-35-25-10-12-26(13-11-25)37(33,34)30-17-6-5-9-24(30)14-20-36-22-27(31)29-18-15-28(32,16-19-29)21-23-7-3-2-4-8-23/h2-4,7-8,10-13,24,32H,5-6,9,14-22H2,1H3
InChIKeyNKAHJFCPOMJZGT-UHFFFAOYSA-N
MW530.69 g/mol
LogP3.24
Rot. Bonds10

About 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]ethanone

1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]ethanone (PubChem CID 25009090) has the molecular formula C28H38N2O6S and a molecular weight of 530.69 g/mol. Its IUPAC name is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]ethanone.

Molecular Properties

Compound Name1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]ethanone
PubChem CID25009090
Molecular FormulaC28H38N2O6S
Molecular Weight530.69 g/mol
Exact Mass530.25
IUPAC Name1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]ethanone
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2CCOCC(=O)N2CCC(O)(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H38N2O6S/c1-35-25-10-12-26(13-11-25)37(33,34)30-17-6-5-9-24(30)14-20-36-22-27(31)29-18-15-28(32,16-19-29)21-23-7-3-2-4-8-23/h2-4,7-8,10-13,24,32H,5-6,9,14-22H2,1H3
InChIKeyNKAHJFCPOMJZGT-UHFFFAOYSA-N
XLogP3.24
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]ethanone 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

1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
CID 25010342
2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]acetic acid
CID 59746443
2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-(4-benzyl-4-hydroxypiperidin-1-yl)ethanone
CID 25008240
2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 80676501
N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methylbenzenesulfonamide
CID 25009614
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine
CID 110429014
1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]oxyethanone
CID 25009091
2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 42065162
2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 42065163
1-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]cyclopropan-1-ol
CID 101413142
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 68782081
1-(4-methoxyphenyl)sulfonyl-N'-(2-phenylacetyl)pyrrolidine-2-carbohydrazide
CID 42916304

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]ethanone?
The IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]ethanone (CID 25009090) is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]ethanone.
What is the SMILES notation for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]ethanone?
The canonical SMILES for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]ethanone is COc1ccc(S(=O)(=O)N2CCCCC2CCOCC(=O)N2CCC(O)(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]ethanone?
The InChIKey is NKAHJFCPOMJZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O6S/c1-35-25-10-12-26(13-11-25)37(33,34)30-17-6-5-9-24(30)14-20-36-22-27(31)29-18-15-28(32,16-19-29)21-23-7-3-2-4-8-23/h2-4,7-8,10-13,24,32H,5-6,9,14-22H2,1H3.
What are the key properties of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]ethanone?
1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]ethanone has a molecular weight of 530.69 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 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-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]ethanone is sourced from PubChem (CID 25009090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).