ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-piperidin-4-ylacetate

C19H25NO5S — CID 11360973

IUPACethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-piperidin-4-ylacetate
SMILESCC#CCOc1ccc(S(=O)(=O)C(C(=O)OCC)C2CCNCC2)cc1
InChIInChI=1S/C19H25NO5S/c1-3-5-14-25-16-6-8-17(9-7-16)26(22,23)18(19(21)24-4-2)15-10-12-20-13-11-15/h6-9,15,18,20H,4,10-14H2,1-2H3
InChIKeyOCXLUMGGHCZKCN-UHFFFAOYSA-N
MW379.48 g/mol
LogP1.79
Rot. Bonds7

About ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-piperidin-4-ylacetate

ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-piperidin-4-ylacetate (PubChem CID 11360973) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-piperidin-4-ylacetate.

Molecular Properties

Compound Nameethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-piperidin-4-ylacetate
PubChem CID11360973
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Nameethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-piperidin-4-ylacetate
SMILESCC#CCOc1ccc(S(=O)(=O)C(C(=O)OCC)C2CCNCC2)cc1
InChIInChI=1S/C19H25NO5S/c1-3-5-14-25-16-6-8-17(9-7-16)26(22,23)18(19(21)24-4-2)15-10-12-20-13-11-15/h6-9,15,18,20H,4,10-14H2,1-2H3
InChIKeyOCXLUMGGHCZKCN-UHFFFAOYSA-N
XLogP1.79
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-piperidin-4-ylacetate?
The IUPAC name of ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-piperidin-4-ylacetate (CID 11360973) is ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-piperidin-4-ylacetate.
What is the SMILES notation for ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-piperidin-4-ylacetate?
The canonical SMILES for ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-piperidin-4-ylacetate is CC#CCOc1ccc(S(=O)(=O)C(C(=O)OCC)C2CCNCC2)cc1.
What is the InChIKey of ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-piperidin-4-ylacetate?
The InChIKey is OCXLUMGGHCZKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-3-5-14-25-16-6-8-17(9-7-16)26(22,23)18(19(21)24-4-2)15-10-12-20-13-11-15/h6-9,15,18,20H,4,10-14H2,1-2H3.
What are the key properties of ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-piperidin-4-ylacetate?
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-piperidin-4-ylacetate has a molecular weight of 379.48 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-piperidin-4-ylacetate is sourced from PubChem (CID 11360973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).