1,3-dibenzyl-4-(dimethoxymethyl)-3-(4-methylphenyl)sulfonylpiperidin-2-one

C29H33NO5S — CID 101353652

IUPAC1,3-dibenzyl-4-(dimethoxymethyl)-3-(4-methylphenyl)sulfonylpiperidin-2-one
SMILESCOC(OC)C1CCN(Cc2ccccc2)C(=O)C1(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H33NO5S/c1-22-14-16-25(17-15-22)36(32,33)29(20-23-10-6-4-7-11-23)26(27(34-2)35-3)18-19-30(28(29)31)21-24-12-8-5-9-13-24/h4-17,26-27H,18-21H2,1-3H3
InChIKeyNNFVDDZKPRTTOH-UHFFFAOYSA-N
MW507.65 g/mol
LogP4.42
Rot. Bonds9

About 1,3-dibenzyl-4-(dimethoxymethyl)-3-(4-methylphenyl)sulfonylpiperidin-2-one

1,3-dibenzyl-4-(dimethoxymethyl)-3-(4-methylphenyl)sulfonylpiperidin-2-one (PubChem CID 101353652) has the molecular formula C29H33NO5S and a molecular weight of 507.65 g/mol. Its IUPAC name is 1,3-dibenzyl-4-(dimethoxymethyl)-3-(4-methylphenyl)sulfonylpiperidin-2-one.

Molecular Properties

Compound Name1,3-dibenzyl-4-(dimethoxymethyl)-3-(4-methylphenyl)sulfonylpiperidin-2-one
PubChem CID101353652
Molecular FormulaC29H33NO5S
Molecular Weight507.65 g/mol
Exact Mass507.21
IUPAC Name1,3-dibenzyl-4-(dimethoxymethyl)-3-(4-methylphenyl)sulfonylpiperidin-2-one
SMILESCOC(OC)C1CCN(Cc2ccccc2)C(=O)C1(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H33NO5S/c1-22-14-16-25(17-15-22)36(32,33)29(20-23-10-6-4-7-11-23)26(27(34-2)35-3)18-19-30(28(29)31)21-24-12-8-5-9-13-24/h4-17,26-27H,18-21H2,1-3H3
InChIKeyNNFVDDZKPRTTOH-UHFFFAOYSA-N
XLogP4.42
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,3-dibenzyl-4-(dimethoxymethyl)-3-(4-methylphenyl)sulfonylpiperidin-2-one 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-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 59741196
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
(3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 100960970
[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880
[3-benzyl-3-(difluoromethyl)-2-oxopyrrolidin-1-yl] 4-methylbenzenesulfonate
CID 56942330
[(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 125492485
2-benzyl-8-(4-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-1-one
CID 71771055
methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 134854079
(2S)-1-benzyl-2-(dimethoxymethyl)pyrrolidine
CID 11715624
1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 655238
[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10383848
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-4-(dimethoxymethyl)-3-(4-methylphenyl)sulfonylpiperidin-2-one?
The IUPAC name of 1,3-dibenzyl-4-(dimethoxymethyl)-3-(4-methylphenyl)sulfonylpiperidin-2-one (CID 101353652) is 1,3-dibenzyl-4-(dimethoxymethyl)-3-(4-methylphenyl)sulfonylpiperidin-2-one.
What is the SMILES notation for 1,3-dibenzyl-4-(dimethoxymethyl)-3-(4-methylphenyl)sulfonylpiperidin-2-one?
The canonical SMILES for 1,3-dibenzyl-4-(dimethoxymethyl)-3-(4-methylphenyl)sulfonylpiperidin-2-one is COC(OC)C1CCN(Cc2ccccc2)C(=O)C1(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1,3-dibenzyl-4-(dimethoxymethyl)-3-(4-methylphenyl)sulfonylpiperidin-2-one?
The InChIKey is NNFVDDZKPRTTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5S/c1-22-14-16-25(17-15-22)36(32,33)29(20-23-10-6-4-7-11-23)26(27(34-2)35-3)18-19-30(28(29)31)21-24-12-8-5-9-13-24/h4-17,26-27H,18-21H2,1-3H3.
What are the key properties of 1,3-dibenzyl-4-(dimethoxymethyl)-3-(4-methylphenyl)sulfonylpiperidin-2-one?
1,3-dibenzyl-4-(dimethoxymethyl)-3-(4-methylphenyl)sulfonylpiperidin-2-one has a molecular weight of 507.65 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-4-(dimethoxymethyl)-3-(4-methylphenyl)sulfonylpiperidin-2-one is sourced from PubChem (CID 101353652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).