[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate

C21H26N4O6S — CID 55467473

IUPAC[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)OCC(=O)Nc2cc(C)nn2C)cc1
InChIInChI=1S/C21H26N4O6S/c1-14-12-19(24(3)23-14)22-20(27)13-31-21(28)18-6-4-5-11-25(18)32(29,30)17-9-7-16(8-10-17)15(2)26/h7-10,12,18H,4-6,11,13H2,1-3H3,(H,22,27)
InChIKeyJBBDZTTZMDMCOE-UHFFFAOYSA-N
MW462.53 g/mol
LogP1.66
Rot. Bonds7

About [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate

[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 55467473) has the molecular formula C21H26N4O6S and a molecular weight of 462.53 g/mol. Its IUPAC name is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID55467473
Molecular FormulaC21H26N4O6S
Molecular Weight462.53 g/mol
Exact Mass462.16
IUPAC Name[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)OCC(=O)Nc2cc(C)nn2C)cc1
InChIInChI=1S/C21H26N4O6S/c1-14-12-19(24(3)23-14)22-20(27)13-31-21(28)18-6-4-5-11-25(18)32(29,30)17-9-7-16(8-10-17)15(2)26/h7-10,12,18H,4-6,11,13H2,1-3H3,(H,22,27)
InChIKeyJBBDZTTZMDMCOE-UHFFFAOYSA-N
XLogP1.66
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42978293
[2-(3-ethylanilino)-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42978014
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55310662
[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617586
[2-(cyclopentylamino)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617627
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55391923
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55310683
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55474914
(4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42990335
[2-[benzyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55310667
1-[1-(4-acetylphenyl)sulfonylpiperidin-2-yl]ethanone
CID 63845358

Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate (CID 55467473) is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate is CC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)OCC(=O)Nc2cc(C)nn2C)cc1.
What is the InChIKey of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is JBBDZTTZMDMCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6S/c1-14-12-19(24(3)23-14)22-20(27)13-31-21(28)18-6-4-5-11-25(18)32(29,30)17-9-7-16(8-10-17)15(2)26/h7-10,12,18H,4-6,11,13H2,1-3H3,(H,22,27).
What are the key properties of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 462.53 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 55467473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).