ethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate

C21H27NO6S — CID 11750539

IUPACethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate
SMILESCC#CCOc1ccc(S(=O)(=O)C(C(=O)OCC)C2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C21H27NO6S/c1-4-6-15-28-18-7-9-19(10-8-18)29(25,26)20(21(24)27-5-2)17-11-13-22(14-12-17)16(3)23/h7-10,17,20H,5,11-15H2,1-3H3
InChIKeyLYKCOGSNRSDJBP-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.05
Rot. Bonds7

About ethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate

ethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate (PubChem CID 11750539) has the molecular formula C21H27NO6S and a molecular weight of 421.52 g/mol. Its IUPAC name is ethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate
PubChem CID11750539
Molecular FormulaC21H27NO6S
Molecular Weight421.52 g/mol
Exact Mass421.16
IUPAC Nameethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate
SMILESCC#CCOc1ccc(S(=O)(=O)C(C(=O)OCC)C2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C21H27NO6S/c1-4-6-15-28-18-7-9-19(10-8-18)29(25,26)20(21(24)27-5-2)17-11-13-22(14-12-17)16(3)23/h7-10,17,20H,5,11-15H2,1-3H3
InChIKeyLYKCOGSNRSDJBP-UHFFFAOYSA-N
XLogP2.05
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate
CID 11336677
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate
CID 11152965
2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid
CID 57449387
1-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid
CID 70089778
1-[1-(4-but-2-ynoxyphenyl)sulfonylbutyl]-4-methylpiperazine
CID 173252745
ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate
CID 142651618
(2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid
CID 129382603
[4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-ethoxycarbonylpiperidin-1-yl]-methylborinic acid
CID 18686349
1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid
CID 22644873
1-[4-[1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]piperidin-1-yl]ethanone
CID 91921334
4-but-2-ynoxybenzenesulfonyl chloride
CID 11195928
4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-pentan-3-ylpiperidine-4-carboxamide
CID 54108312

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate?
The IUPAC name of ethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate (CID 11750539) is ethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate.
What is the SMILES notation for ethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate?
The canonical SMILES for ethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate is CC#CCOc1ccc(S(=O)(=O)C(C(=O)OCC)C2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of ethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate?
The InChIKey is LYKCOGSNRSDJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6S/c1-4-6-15-28-18-7-9-19(10-8-18)29(25,26)20(21(24)27-5-2)17-11-13-22(14-12-17)16(3)23/h7-10,17,20H,5,11-15H2,1-3H3.
What are the key properties of ethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate?
ethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate has a molecular weight of 421.52 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate is sourced from PubChem (CID 11750539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).