ethyl 3-[[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]propanoate

C13H16N2O5S — CID 102821599

IUPACethyl 3-[[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)Nc1cc(C#CCO)ccn1
InChIInChI=1S/C13H16N2O5S/c1-2-20-13(17)6-9-21(18,19)15-12-10-11(4-3-8-16)5-7-14-12/h5,7,10,16H,2,6,8-9H2,1H3,(H,14,15)
InChIKeyNEIPARMXGGPRHB-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.12
Rot. Bonds6

About ethyl 3-[[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]propanoate

ethyl 3-[[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]propanoate (PubChem CID 102821599) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is ethyl 3-[[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]propanoate
PubChem CID102821599
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Nameethyl 3-[[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)Nc1cc(C#CCO)ccn1
InChIInChI=1S/C13H16N2O5S/c1-2-20-13(17)6-9-21(18,19)15-12-10-11(4-3-8-16)5-7-14-12/h5,7,10,16H,2,6,8-9H2,1H3,(H,14,15)
InChIKeyNEIPARMXGGPRHB-UHFFFAOYSA-N
XLogP0.12
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61459097
3-[2-(ethylsulfamoylamino)-4-pyridinyl]prop-2-yn-1-ol
CID 102821654
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-phenylmethanesulfonamide
CID 102821632
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]ethanesulfonamide
CID 102821679
1-cyano-N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]ethanesulfonamide
CID 102821588
ethyl 2-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]acetate
CID 61457398
3-[(3-ethoxy-3-oxopropyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
CID 64527880
ethyl 3-[(3-amino-2-pyridinyl)sulfamoyl]propanoate
CID 113391864
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-(oxolan-2-yl)methanesulfonamide
CID 102821586
ethyl 3-[(2-amino-4,5-dimethylphenyl)sulfamoyl]propanoate
CID 62099108
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3,5-dimethylbenzamide
CID 102821002
ethyl 3-[(4-hydroxyphenyl)sulfamoyl]propanoate
CID 54951576

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]propanoate?
The IUPAC name of ethyl 3-[[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]propanoate (CID 102821599) is ethyl 3-[[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]propanoate.
What is the SMILES notation for ethyl 3-[[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]propanoate?
The canonical SMILES for ethyl 3-[[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]propanoate is CCOC(=O)CCS(=O)(=O)Nc1cc(C#CCO)ccn1.
What is the InChIKey of ethyl 3-[[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]propanoate?
The InChIKey is NEIPARMXGGPRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-2-20-13(17)6-9-21(18,19)15-12-10-11(4-3-8-16)5-7-14-12/h5,7,10,16H,2,6,8-9H2,1H3,(H,14,15).
What are the key properties of ethyl 3-[[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]propanoate?
ethyl 3-[[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]propanoate has a molecular weight of 312.35 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]propanoate is sourced from PubChem (CID 102821599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).