[2-[benzyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate

C25H30N2O6S — CID 55310667

IUPAC[2-[benzyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)C1CCCCN1S(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C25H30N2O6S/c1-3-26(17-20-9-5-4-6-10-20)24(29)18-33-25(30)23-11-7-8-16-27(23)34(31,32)22-14-12-21(13-15-22)19(2)28/h4-6,9-10,12-15,23H,3,7-8,11,16-18H2,1-2H3
InChIKeyBAXYWMGOBREBAO-UHFFFAOYSA-N
MW486.59 g/mol
LogP3.02
Rot. Bonds9

About [2-[benzyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate

[2-[benzyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 55310667) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is [2-[benzyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID55310667
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name[2-[benzyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)C1CCCCN1S(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C25H30N2O6S/c1-3-26(17-20-9-5-4-6-10-20)24(29)18-33-25(30)23-11-7-8-16-27(23)34(31,32)22-14-12-21(13-15-22)19(2)28/h4-6,9-10,12-15,23H,3,7-8,11,16-18H2,1-2H3
InChIKeyBAXYWMGOBREBAO-UHFFFAOYSA-N
XLogP3.02
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55310662
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55310683
2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42978293
[2-(3-ethylanilino)-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42978014
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 43032658
(3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42986824
(4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42990335
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
3-(1,3-dioxoisoindol-2-yl)propyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55373236
1-[1-(4-acetylphenyl)sulfonylpiperidin-2-yl]ethanone
CID 63845358
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55467473
(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55391923

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate (CID 55310667) is [2-[benzyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for [2-[benzyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for [2-[benzyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate is CCN(Cc1ccccc1)C(=O)COC(=O)C1CCCCN1S(=O)(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of [2-[benzyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is BAXYWMGOBREBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-3-26(17-20-9-5-4-6-10-20)24(29)18-33-25(30)23-11-7-8-16-27(23)34(31,32)22-14-12-21(13-15-22)19(2)28/h4-6,9-10,12-15,23H,3,7-8,11,16-18H2,1-2H3.
What are the key properties of [2-[benzyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
[2-[benzyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 3.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 55310667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).