ethyl 3-(3-cyanopentan-3-ylsulfamoyl)propanoate

C11H20N2O4S — CID 54951320

IUPACethyl 3-(3-cyanopentan-3-ylsulfamoyl)propanoate
SMILESCCOC(=O)CCS(=O)(=O)NC(C#N)(CC)CC
InChIInChI=1S/C11H20N2O4S/c1-4-11(5-2,9-12)13-18(15,16)8-7-10(14)17-6-3/h13H,4-8H2,1-3H3
InChIKeyAQSCXZRFFFXYCX-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.94
Rot. Bonds8

About ethyl 3-(3-cyanopentan-3-ylsulfamoyl)propanoate

ethyl 3-(3-cyanopentan-3-ylsulfamoyl)propanoate (PubChem CID 54951320) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is ethyl 3-(3-cyanopentan-3-ylsulfamoyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-cyanopentan-3-ylsulfamoyl)propanoate
PubChem CID54951320
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Nameethyl 3-(3-cyanopentan-3-ylsulfamoyl)propanoate
SMILESCCOC(=O)CCS(=O)(=O)NC(C#N)(CC)CC
InChIInChI=1S/C11H20N2O4S/c1-4-11(5-2,9-12)13-18(15,16)8-7-10(14)17-6-3/h13H,4-8H2,1-3H3
InChIKeyAQSCXZRFFFXYCX-UHFFFAOYSA-N
XLogP0.94
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[3-(aminomethyl)pentan-3-ylsulfamoyl]propanoate
CID 63888007
ethyl 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]propanoate
CID 64557036
ethyl 3-[(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)sulfamoyl]propanoate
CID 54951322
ethyl 3-(2-cyanoethylsulfamoyl)propanoate
CID 62653299
ethyl 3-[(1-amino-2,3-dimethylbutan-2-yl)sulfamoyl]propanoate
CID 115310691
ethyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]sulfamoyl]propanoate
CID 103844785
ethyl 3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]propanoate
CID 115310020
ethyl 3-methylsulfonylpropanoate
CID 58565961
ethyl 3-(butan-2-ylsulfamoyl)propanoate
CID 63900304
(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 61459403
(2R)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]propanoic acid
CID 78972767
acetonitrile;ethyl 3-hydroxypropanoate
CID 22990060

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-cyanopentan-3-ylsulfamoyl)propanoate?
The IUPAC name of ethyl 3-(3-cyanopentan-3-ylsulfamoyl)propanoate (CID 54951320) is ethyl 3-(3-cyanopentan-3-ylsulfamoyl)propanoate.
What is the SMILES notation for ethyl 3-(3-cyanopentan-3-ylsulfamoyl)propanoate?
The canonical SMILES for ethyl 3-(3-cyanopentan-3-ylsulfamoyl)propanoate is CCOC(=O)CCS(=O)(=O)NC(C#N)(CC)CC.
What is the InChIKey of ethyl 3-(3-cyanopentan-3-ylsulfamoyl)propanoate?
The InChIKey is AQSCXZRFFFXYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-4-11(5-2,9-12)13-18(15,16)8-7-10(14)17-6-3/h13H,4-8H2,1-3H3.
What are the key properties of ethyl 3-(3-cyanopentan-3-ylsulfamoyl)propanoate?
ethyl 3-(3-cyanopentan-3-ylsulfamoyl)propanoate has a molecular weight of 276.36 g/mol, XLogP of 0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-cyanopentan-3-ylsulfamoyl)propanoate is sourced from PubChem (CID 54951320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).