methyl 4-[bis(2-cyanoethyl)sulfamoyl]butanoate

C11H17N3O4S — CID 61460452

IUPACmethyl 4-[bis(2-cyanoethyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(CCC#N)CCC#N
InChIInChI=1S/C11H17N3O4S/c1-18-11(15)5-2-10-19(16,17)14(8-3-6-12)9-4-7-13/h2-5,8-10H2,1H3
InChIKeyCXHCRMWKHQUHIG-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.40
Rot. Bonds9

About methyl 4-[bis(2-cyanoethyl)sulfamoyl]butanoate

methyl 4-[bis(2-cyanoethyl)sulfamoyl]butanoate (PubChem CID 61460452) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 4-[bis(2-cyanoethyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[bis(2-cyanoethyl)sulfamoyl]butanoate
PubChem CID61460452
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Namemethyl 4-[bis(2-cyanoethyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(CCC#N)CCC#N
InChIInChI=1S/C11H17N3O4S/c1-18-11(15)5-2-10-19(16,17)14(8-3-6-12)9-4-7-13/h2-5,8-10H2,1H3
InChIKeyCXHCRMWKHQUHIG-UHFFFAOYSA-N
XLogP0.40
TPSA111.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[hexyl(2-hydroxyethyl)sulfamoyl]butanoate
CID 61460350
methyl 16-cyanohexadecanoate
CID 86171484
N-(2-cyanoethyl)-2-hydroxy-N-(2-methoxyethyl)ethanesulfonamide
CID 79578341
methyl 3-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfonylpropanoate
CID 64689982
methyl 4-[2-cyanoethyl(2-methoxyethyl)amino]butanoate
CID 63285080
methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]butanoate
CID 107198654
methyl 4-[methyl(3-methylbutyl)sulfamoyl]butanoate
CID 55150539
methyl 4-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]butanoate
CID 54992633
methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]butanoate
CID 107478984
N-(2-cyanoethyl)-4,4,4-trifluoro-N-(2-methoxyethyl)butane-1-sulfonamide
CID 82903400
2-[(2-amino-2-oxoethyl)-(4-methoxy-4-oxobutyl)sulfonylamino]acetic acid
CID 107435713
methyl 3-[butyl(2-hydroxyethyl)sulfamoyl]propanoate
CID 54951714

Frequently Asked Questions

What is the IUPAC name of methyl 4-[bis(2-cyanoethyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[bis(2-cyanoethyl)sulfamoyl]butanoate (CID 61460452) is methyl 4-[bis(2-cyanoethyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[bis(2-cyanoethyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[bis(2-cyanoethyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)N(CCC#N)CCC#N.
What is the InChIKey of methyl 4-[bis(2-cyanoethyl)sulfamoyl]butanoate?
The InChIKey is CXHCRMWKHQUHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-18-11(15)5-2-10-19(16,17)14(8-3-6-12)9-4-7-13/h2-5,8-10H2,1H3.
What are the key properties of methyl 4-[bis(2-cyanoethyl)sulfamoyl]butanoate?
methyl 4-[bis(2-cyanoethyl)sulfamoyl]butanoate has a molecular weight of 287.34 g/mol, XLogP of 0.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis(2-cyanoethyl)sulfamoyl]butanoate is sourced from PubChem (CID 61460452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).