ethyl 3-(2-cyanoethylsulfamoyl)propanoate

C8H14N2O4S — CID 62653299

IUPACethyl 3-(2-cyanoethylsulfamoyl)propanoate
SMILESCCOC(=O)CCS(=O)(=O)NCCC#N
InChIInChI=1S/C8H14N2O4S/c1-2-14-8(11)4-7-15(12,13)10-6-3-5-9/h10H,2-4,6-7H2,1H3
InChIKeyRTIVTBXEWCMVGK-UHFFFAOYSA-N
MW234.28 g/mol
LogP-0.23
Rot. Bonds7

About ethyl 3-(2-cyanoethylsulfamoyl)propanoate

ethyl 3-(2-cyanoethylsulfamoyl)propanoate (PubChem CID 62653299) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is ethyl 3-(2-cyanoethylsulfamoyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-cyanoethylsulfamoyl)propanoate
PubChem CID62653299
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Nameethyl 3-(2-cyanoethylsulfamoyl)propanoate
SMILESCCOC(=O)CCS(=O)(=O)NCCC#N
InChIInChI=1S/C8H14N2O4S/c1-2-14-8(11)4-7-15(12,13)10-6-3-5-9/h10H,2-4,6-7H2,1H3
InChIKeyRTIVTBXEWCMVGK-UHFFFAOYSA-N
XLogP-0.23
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate
CID 61459374
2-[2-[(3-ethoxy-3-oxopropyl)sulfonylamino]ethoxy]acetic acid
CID 79457741
methyl 2-(2-cyanoethylsulfamoyl)acetate
CID 62653120
ethyl 3-(3-cyanopentan-3-ylsulfamoyl)propanoate
CID 54951320
ethyl 3-[3-(cyclopropylamino)propylsulfamoyl]propanoate
CID 54951121
ethyl 3-(2-aminobutylsulfamoyl)propanoate
CID 63730554
ethyl 3-(chloromethylsulfonylamino)propanoate
CID 63664767
ethyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]sulfamoyl]propanoate
CID 103844785
ethyl 13-cyanotridecanoate
CID 66560763
ethyl 6-cyanohexanoate
CID 24976
4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-methylbutanoic acid
CID 81065562
ethyl 3-methylsulfonylpropanoate
CID 58565961

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-cyanoethylsulfamoyl)propanoate?
The IUPAC name of ethyl 3-(2-cyanoethylsulfamoyl)propanoate (CID 62653299) is ethyl 3-(2-cyanoethylsulfamoyl)propanoate.
What is the SMILES notation for ethyl 3-(2-cyanoethylsulfamoyl)propanoate?
The canonical SMILES for ethyl 3-(2-cyanoethylsulfamoyl)propanoate is CCOC(=O)CCS(=O)(=O)NCCC#N.
What is the InChIKey of ethyl 3-(2-cyanoethylsulfamoyl)propanoate?
The InChIKey is RTIVTBXEWCMVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4S/c1-2-14-8(11)4-7-15(12,13)10-6-3-5-9/h10H,2-4,6-7H2,1H3.
What are the key properties of ethyl 3-(2-cyanoethylsulfamoyl)propanoate?
ethyl 3-(2-cyanoethylsulfamoyl)propanoate has a molecular weight of 234.28 g/mol, XLogP of -0.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-cyanoethylsulfamoyl)propanoate is sourced from PubChem (CID 62653299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).