methyl 3-(1-cyanoethylsulfamoyl)propanoate

C7H12N2O4S — CID 61458553

IUPACmethyl 3-(1-cyanoethylsulfamoyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)NC(C)C#N
InChIInChI=1S/C7H12N2O4S/c1-6(5-8)9-14(11,12)4-3-7(10)13-2/h6,9H,3-4H2,1-2H3
InChIKeyOQLYCAAOYYEHPS-UHFFFAOYSA-N
MW220.25 g/mol
LogP-0.62
Rot. Bonds5

About methyl 3-(1-cyanoethylsulfamoyl)propanoate

methyl 3-(1-cyanoethylsulfamoyl)propanoate (PubChem CID 61458553) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is methyl 3-(1-cyanoethylsulfamoyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-cyanoethylsulfamoyl)propanoate
PubChem CID61458553
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Namemethyl 3-(1-cyanoethylsulfamoyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)NC(C)C#N
InChIInChI=1S/C7H12N2O4S/c1-6(5-8)9-14(11,12)4-3-7(10)13-2/h6,9H,3-4H2,1-2H3
InChIKeyOQLYCAAOYYEHPS-UHFFFAOYSA-N
XLogP-0.62
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(propan-2-ylsulfamoyl)propanoate
CID 64590435
methyl 3-(3-oxopentan-2-ylsulfamoyl)propanoate
CID 64994359
methyl 3-(cyanomethylsulfonyl)propanoate
CID 43618193
methyl 3-(pent-1-yn-3-ylsulfamoyl)propanoate
CID 106228812
methyl 3-propan-2-ylsulfonylpropanoate
CID 60874578
methyl 3-(2-methoxypropylsulfamoyl)propanoate
CID 102697663
(2S)-3-hydroxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid
CID 61458313
methyl 3-(3-hydroxybutylsulfamoyl)propanoate
CID 64912074
methyl 3-ethylsulfonylpropanoate
CID 19377555
(2R)-2-(1-cyanoethylsulfonylamino)-5-methoxy-5-oxopentanoic acid
CID 114005099
methyl 4,4-dicyanobutanoate
CID 14027172
4-methoxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]butanoic acid
CID 62480752

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-cyanoethylsulfamoyl)propanoate?
The IUPAC name of methyl 3-(1-cyanoethylsulfamoyl)propanoate (CID 61458553) is methyl 3-(1-cyanoethylsulfamoyl)propanoate.
What is the SMILES notation for methyl 3-(1-cyanoethylsulfamoyl)propanoate?
The canonical SMILES for methyl 3-(1-cyanoethylsulfamoyl)propanoate is COC(=O)CCS(=O)(=O)NC(C)C#N.
What is the InChIKey of methyl 3-(1-cyanoethylsulfamoyl)propanoate?
The InChIKey is OQLYCAAOYYEHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4S/c1-6(5-8)9-14(11,12)4-3-7(10)13-2/h6,9H,3-4H2,1-2H3.
What are the key properties of methyl 3-(1-cyanoethylsulfamoyl)propanoate?
methyl 3-(1-cyanoethylsulfamoyl)propanoate has a molecular weight of 220.25 g/mol, XLogP of -0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-cyanoethylsulfamoyl)propanoate is sourced from PubChem (CID 61458553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).