ethyl 4-[2-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate

C25H37N3O7S — CID 16504497

IUPACethyl 4-[2-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)CC1
InChIInChI=1S/C25H37N3O7S/c1-6-34-25(31)27-13-11-26(12-14-27)22(29)16-35-24(30)21-7-9-28(10-8-21)36(32,33)23-19(4)17(2)15-18(3)20(23)5/h15,21H,6-14,16H2,1-5H3
InChIKeyHNYQVUIJDREIAC-UHFFFAOYSA-N
MW523.65 g/mol
LogP2.16
Rot. Bonds6

About ethyl 4-[2-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate

ethyl 4-[2-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate (PubChem CID 16504497) has the molecular formula C25H37N3O7S and a molecular weight of 523.65 g/mol. Its IUPAC name is ethyl 4-[2-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate
PubChem CID16504497
Molecular FormulaC25H37N3O7S
Molecular Weight523.65 g/mol
Exact Mass523.24
IUPAC Nameethyl 4-[2-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)CC1
InChIInChI=1S/C25H37N3O7S/c1-6-34-25(31)27-13-11-26(12-14-27)22(29)16-35-24(30)21-7-9-28(10-8-21)36(32,33)23-19(4)17(2)15-18(3)20(23)5/h15,21H,6-14,16H2,1-5H3
InChIKeyHNYQVUIJDREIAC-UHFFFAOYSA-N
XLogP2.16
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

Ethyl 4-{[1-(mesitylsulfonyl)-4-piperidinyl]carbonyl}-1-piperazinecarboxylate
CID 2950112
(3,5-Dimethylpiperidin-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 17461622
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24979514
[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 18208408
Methyl 1-[2-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate
CID 24979195
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24980178
1-Morpholin-4-yl-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 2477744
(1-Morpholin-4-yl-1-oxopropan-2-yl) 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate
CID 24982127
Ethyl 4-[2-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate
CID 16331873
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 16338856
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 22830586
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24687322

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate (CID 16504497) is ethyl 4-[2-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)CC1.
What is the InChIKey of ethyl 4-[2-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate?
The InChIKey is HNYQVUIJDREIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O7S/c1-6-34-25(31)27-13-11-26(12-14-27)22(29)16-35-24(30)21-7-9-28(10-8-21)36(32,33)23-19(4)17(2)15-18(3)20(23)5/h15,21H,6-14,16H2,1-5H3.
What are the key properties of ethyl 4-[2-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate has a molecular weight of 523.65 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 16504497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).