ethyl 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate

C19H25NO5S — CID 22626999

IUPACethyl 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate
SMILESCC#CCOc1ccc(S(=O)(=O)CC2(C(=O)OCC)CCNCC2)cc1
InChIInChI=1S/C19H25NO5S/c1-3-5-14-25-16-6-8-17(9-7-16)26(22,23)15-19(18(21)24-4-2)10-12-20-13-11-19/h6-9,20H,4,10-15H2,1-2H3
InChIKeyQLNSMKHTYILXCC-UHFFFAOYSA-N
MW379.48 g/mol
LogP1.80
Rot. Bonds7

About ethyl 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate

ethyl 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate (PubChem CID 22626999) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is ethyl 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate
PubChem CID22626999
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Nameethyl 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate
SMILESCC#CCOc1ccc(S(=O)(=O)CC2(C(=O)OCC)CCNCC2)cc1
InChIInChI=1S/C19H25NO5S/c1-3-5-14-25-16-6-8-17(9-7-16)26(22,23)15-19(18(21)24-4-2)10-12-20-13-11-19/h6-9,20H,4,10-15H2,1-2H3
InChIKeyQLNSMKHTYILXCC-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
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 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate (CID 22626999) is ethyl 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate is CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)OCC)CCNCC2)cc1.
What is the InChIKey of ethyl 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate?
The InChIKey is QLNSMKHTYILXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-3-5-14-25-16-6-8-17(9-7-16)26(22,23)15-19(18(21)24-4-2)10-12-20-13-11-19/h6-9,20H,4,10-15H2,1-2H3.
What are the key properties of ethyl 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate?
ethyl 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate is sourced from PubChem (CID 22626999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).