ethyl 2-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]acetate

C12H14N2O5S — CID 61457398

IUPACethyl 2-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1cccc(C#CCO)n1
InChIInChI=1S/C12H14N2O5S/c1-2-19-12(16)9-20(17,18)14-11-7-3-5-10(13-11)6-4-8-15/h3,5,7,15H,2,8-9H2,1H3,(H,13,14)
InChIKeyQLKUPPLLSBNAOY-UHFFFAOYSA-N
MW298.32 g/mol
LogP-0.27
Rot. Bonds5

About ethyl 2-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]acetate

ethyl 2-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]acetate (PubChem CID 61457398) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is ethyl 2-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]acetate
PubChem CID61457398
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Nameethyl 2-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1cccc(C#CCO)n1
InChIInChI=1S/C12H14N2O5S/c1-2-19-12(16)9-20(17,18)14-11-7-3-5-10(13-11)6-4-8-15/h3,5,7,15H,2,8-9H2,1H3,(H,13,14)
InChIKeyQLKUPPLLSBNAOY-UHFFFAOYSA-N
XLogP-0.27
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
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-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]acetate?
The IUPAC name of ethyl 2-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]acetate (CID 61457398) is ethyl 2-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]acetate?
The canonical SMILES for ethyl 2-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]acetate is CCOC(=O)CS(=O)(=O)Nc1cccc(C#CCO)n1.
What is the InChIKey of ethyl 2-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]acetate?
The InChIKey is QLKUPPLLSBNAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-2-19-12(16)9-20(17,18)14-11-7-3-5-10(13-11)6-4-8-15/h3,5,7,15H,2,8-9H2,1H3,(H,13,14).
What are the key properties of ethyl 2-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]acetate?
ethyl 2-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]acetate has a molecular weight of 298.32 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]acetate is sourced from PubChem (CID 61457398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).