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

C11H13N3O5S — CID 114465630

IUPACethyl N-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)Nc1cccc(C#CCO)n1
InChIInChI=1S/C11H13N3O5S/c1-2-19-11(16)14-20(17,18)13-10-7-3-5-9(12-10)6-4-8-15/h3,5,7,15H,2,8H2,1H3,(H,12,13)(H,14,16)
InChIKeyXVMLGWUVPYVXNE-UHFFFAOYSA-N
MW299.31 g/mol
LogP-0.17
Rot. Bonds4

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

ethyl N-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]carbamate (PubChem CID 114465630) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is ethyl N-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]carbamate
PubChem CID114465630
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Nameethyl N-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)Nc1cccc(C#CCO)n1
InChIInChI=1S/C11H13N3O5S/c1-2-19-11(16)14-20(17,18)13-10-7-3-5-9(12-10)6-4-8-15/h3,5,7,15H,2,8H2,1H3,(H,12,13)(H,14,16)
InChIKeyXVMLGWUVPYVXNE-UHFFFAOYSA-N
XLogP-0.17
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
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 N-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]carbamate?
The IUPAC name of ethyl N-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]carbamate (CID 114465630) is ethyl N-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]carbamate.
What is the SMILES notation for ethyl N-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]carbamate?
The canonical SMILES for ethyl N-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]carbamate is CCOC(=O)NS(=O)(=O)Nc1cccc(C#CCO)n1.
What is the InChIKey of ethyl N-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]carbamate?
The InChIKey is XVMLGWUVPYVXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-2-19-11(16)14-20(17,18)13-10-7-3-5-9(12-10)6-4-8-15/h3,5,7,15H,2,8H2,1H3,(H,12,13)(H,14,16).
What are the key properties of ethyl N-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]carbamate?
ethyl N-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]carbamate has a molecular weight of 299.31 g/mol, XLogP of -0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]carbamate is sourced from PubChem (CID 114465630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).