[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate

C22H28N2O6S — CID 55310683

IUPAC[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
SMILESC=CCN(CC=C)C(=O)COC(=O)C1CCCCN1S(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C22H28N2O6S/c1-4-13-23(14-5-2)21(26)16-30-22(27)20-8-6-7-15-24(20)31(28,29)19-11-9-18(10-12-19)17(3)25/h4-5,9-12,20H,1-2,6-8,13-16H2,3H3
InChIKeyBRSDCGMAXHJTDB-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.18
Rot. Bonds10

About [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 55310683) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID55310683
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
SMILESC=CCN(CC=C)C(=O)COC(=O)C1CCCCN1S(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C22H28N2O6S/c1-4-13-23(14-5-2)21(26)16-30-22(27)20-8-6-7-15-24(20)31(28,29)19-11-9-18(10-12-19)17(3)25/h4-5,9-12,20H,1-2,6-8,13-16H2,3H3
InChIKeyBRSDCGMAXHJTDB-UHFFFAOYSA-N
XLogP2.18
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42978293
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55310662
[2-[benzyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55310667
(4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42990335
1-[1-(4-acetylphenyl)sulfonylpiperidin-2-yl]ethanone
CID 63845358
(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55391923
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55474914
2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 41214249
(3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42986824
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55467473
[2-(3-ethylanilino)-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42978014

Frequently Asked Questions

What is the IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate (CID 55310683) is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate is C=CCN(CC=C)C(=O)COC(=O)C1CCCCN1S(=O)(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is BRSDCGMAXHJTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-4-13-23(14-5-2)21(26)16-30-22(27)20-8-6-7-15-24(20)31(28,29)19-11-9-18(10-12-19)17(3)25/h4-5,9-12,20H,1-2,6-8,13-16H2,3H3.
What are the key properties of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 448.54 g/mol, XLogP of 2.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 55310683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).