2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate

C17H21NO6S — CID 42978293

IUPAC2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCC(=O)COC(=O)C1CCCCN1S(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C17H21NO6S/c1-12(19)11-24-17(21)16-5-3-4-10-18(16)25(22,23)15-8-6-14(7-9-15)13(2)20/h6-9,16H,3-5,10-11H2,1-2H3
InChIKeySBHBLEDGMBRXQP-UHFFFAOYSA-N
MW367.42 g/mol
LogP1.56
Rot. Bonds6

About 2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate

2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 42978293) has the molecular formula C17H21NO6S and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID42978293
Molecular FormulaC17H21NO6S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Name2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCC(=O)COC(=O)C1CCCCN1S(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C17H21NO6S/c1-12(19)11-24-17(21)16-5-3-4-10-18(16)25(22,23)15-8-6-14(7-9-15)13(2)20/h6-9,16H,3-5,10-11H2,1-2H3
InChIKeySBHBLEDGMBRXQP-UHFFFAOYSA-N
XLogP1.56
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42990335
[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
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
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-[benzyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55310667
(3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42986824
[2-(3-ethylanilino)-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42978014
2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 41214249

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of 2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate (CID 42978293) is 2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for 2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for 2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate is CC(=O)COC(=O)C1CCCCN1S(=O)(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of 2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is SBHBLEDGMBRXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6S/c1-12(19)11-24-17(21)16-5-3-4-10-18(16)25(22,23)15-8-6-14(7-9-15)13(2)20/h6-9,16H,3-5,10-11H2,1-2H3.
What are the key properties of 2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 367.42 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 42978293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).