methyl 4-[bis(cyanomethyl)sulfamoyl]butanoate

C9H13N3O4S — CID 54952119

IUPACmethyl 4-[bis(cyanomethyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(CC#N)CC#N
InChIInChI=1S/C9H13N3O4S/c1-16-9(13)3-2-8-17(14,15)12(6-4-10)7-5-11/h2-3,6-8H2,1H3
InChIKeyTZOOVEANIGCAQG-UHFFFAOYSA-N
MW259.29 g/mol
LogP-0.38
Rot. Bonds7

About methyl 4-[bis(cyanomethyl)sulfamoyl]butanoate

methyl 4-[bis(cyanomethyl)sulfamoyl]butanoate (PubChem CID 54952119) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is methyl 4-[bis(cyanomethyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[bis(cyanomethyl)sulfamoyl]butanoate
PubChem CID54952119
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Namemethyl 4-[bis(cyanomethyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(CC#N)CC#N
InChIInChI=1S/C9H13N3O4S/c1-16-9(13)3-2-8-17(14,15)12(6-4-10)7-5-11/h2-3,6-8H2,1H3
InChIKeyTZOOVEANIGCAQG-UHFFFAOYSA-N
XLogP-0.38
TPSA111.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[bis(cyanomethyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[bis(cyanomethyl)sulfamoyl]butanoate (CID 54952119) is methyl 4-[bis(cyanomethyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[bis(cyanomethyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[bis(cyanomethyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)N(CC#N)CC#N.
What is the InChIKey of methyl 4-[bis(cyanomethyl)sulfamoyl]butanoate?
The InChIKey is TZOOVEANIGCAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-16-9(13)3-2-8-17(14,15)12(6-4-10)7-5-11/h2-3,6-8H2,1H3.
What are the key properties of methyl 4-[bis(cyanomethyl)sulfamoyl]butanoate?
methyl 4-[bis(cyanomethyl)sulfamoyl]butanoate has a molecular weight of 259.29 g/mol, XLogP of -0.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis(cyanomethyl)sulfamoyl]butanoate is sourced from PubChem (CID 54952119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).