methyl 3-(2-cyanopropan-2-ylsulfamoyl)propanoate

C8H14N2O4S — CID 55138988

IUPACmethyl 3-(2-cyanopropan-2-ylsulfamoyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)NC(C)(C)C#N
InChIInChI=1S/C8H14N2O4S/c1-8(2,6-9)10-15(12,13)5-4-7(11)14-3/h10H,4-5H2,1-3H3
InChIKeyCPAFCXFKKPPMOK-UHFFFAOYSA-N
MW234.28 g/mol
LogP-0.23
Rot. Bonds5

About methyl 3-(2-cyanopropan-2-ylsulfamoyl)propanoate

methyl 3-(2-cyanopropan-2-ylsulfamoyl)propanoate (PubChem CID 55138988) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is methyl 3-(2-cyanopropan-2-ylsulfamoyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-cyanopropan-2-ylsulfamoyl)propanoate
PubChem CID55138988
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Namemethyl 3-(2-cyanopropan-2-ylsulfamoyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)NC(C)(C)C#N
InChIInChI=1S/C8H14N2O4S/c1-8(2,6-9)10-15(12,13)5-4-7(11)14-3/h10H,4-5H2,1-3H3
InChIKeyCPAFCXFKKPPMOK-UHFFFAOYSA-N
XLogP-0.23
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyanopropan-2-ylsulfamoyl)propanoate?
The IUPAC name of methyl 3-(2-cyanopropan-2-ylsulfamoyl)propanoate (CID 55138988) is methyl 3-(2-cyanopropan-2-ylsulfamoyl)propanoate.
What is the SMILES notation for methyl 3-(2-cyanopropan-2-ylsulfamoyl)propanoate?
The canonical SMILES for methyl 3-(2-cyanopropan-2-ylsulfamoyl)propanoate is COC(=O)CCS(=O)(=O)NC(C)(C)C#N.
What is the InChIKey of methyl 3-(2-cyanopropan-2-ylsulfamoyl)propanoate?
The InChIKey is CPAFCXFKKPPMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4S/c1-8(2,6-9)10-15(12,13)5-4-7(11)14-3/h10H,4-5H2,1-3H3.
What are the key properties of methyl 3-(2-cyanopropan-2-ylsulfamoyl)propanoate?
methyl 3-(2-cyanopropan-2-ylsulfamoyl)propanoate has a molecular weight of 234.28 g/mol, XLogP of -0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyanopropan-2-ylsulfamoyl)propanoate is sourced from PubChem (CID 55138988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).