2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate

C25H28N2O6S — CID 41150714

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(C(=O)OCCN3C(=O)c4ccccc4C3=O)CC2)c(C)c1
InChIInChI=1S/C25H28N2O6S/c1-16-14-17(2)22(18(3)15-16)34(31,32)26-10-8-19(9-11-26)25(30)33-13-12-27-23(28)20-6-4-5-7-21(20)24(27)29/h4-7,14-15,19H,8-13H2,1-3H3
InChIKeyOZGICQQMRRWUKJ-UHFFFAOYSA-N
MW484.57 g/mol
LogP2.85
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 41150714) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID41150714
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(C(=O)OCCN3C(=O)c4ccccc4C3=O)CC2)c(C)c1
InChIInChI=1S/C25H28N2O6S/c1-16-14-17(2)22(18(3)15-16)34(31,32)26-10-8-19(9-11-26)25(30)33-13-12-27-23(28)20-6-4-5-7-21(20)24(27)29/h4-7,14-15,19H,8-13H2,1-3H3
InChIKeyOZGICQQMRRWUKJ-UHFFFAOYSA-N
XLogP2.85
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[benzyl(methyl)amino]-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150745
2-(1,3-dioxoisoindol-2-yl)ethyl 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836697
3-(1,3-dioxoisoindol-2-yl)propyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463024
N-methyl-N-(2-phenoxyethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 27740937
ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 39116367
N-(2-chlorophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 21372919
N-(2-propoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26897762
2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate
CID 2544102
(2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 26187564
ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate
CID 7299644
N'-(2-methylbenzoyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carbohydrazide
CID 55349850
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 97070813

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 41150714) is 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)OCCN3C(=O)c4ccccc4C3=O)CC2)c(C)c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is OZGICQQMRRWUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-16-14-17(2)22(18(3)15-16)34(31,32)26-10-8-19(9-11-26)25(30)33-13-12-27-23(28)20-6-4-5-7-21(20)24(27)29/h4-7,14-15,19H,8-13H2,1-3H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 484.57 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 41150714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).