methyl 4-[2-cyanoethyl(propan-2-yl)sulfamoyl]butanoate

C11H20N2O4S — CID 54952227

IUPACmethyl 4-[2-cyanoethyl(propan-2-yl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(CCC#N)C(C)C
InChIInChI=1S/C11H20N2O4S/c1-10(2)13(8-5-7-12)18(15,16)9-4-6-11(14)17-3/h10H,4-6,8-9H2,1-3H3
InChIKeyJCOIBVFKFNWADN-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.89
Rot. Bonds8

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

methyl 4-[2-cyanoethyl(propan-2-yl)sulfamoyl]butanoate (PubChem CID 54952227) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 4-[2-cyanoethyl(propan-2-yl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-cyanoethyl(propan-2-yl)sulfamoyl]butanoate
PubChem CID54952227
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Namemethyl 4-[2-cyanoethyl(propan-2-yl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(CCC#N)C(C)C
InChIInChI=1S/C11H20N2O4S/c1-10(2)13(8-5-7-12)18(15,16)9-4-6-11(14)17-3/h10H,4-6,8-9H2,1-3H3
InChIKeyJCOIBVFKFNWADN-UHFFFAOYSA-N
XLogP0.89
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-cyanoethyl(propan-2-yl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[2-cyanoethyl(propan-2-yl)sulfamoyl]butanoate (CID 54952227) is methyl 4-[2-cyanoethyl(propan-2-yl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[2-cyanoethyl(propan-2-yl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[2-cyanoethyl(propan-2-yl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)N(CCC#N)C(C)C.
What is the InChIKey of methyl 4-[2-cyanoethyl(propan-2-yl)sulfamoyl]butanoate?
The InChIKey is JCOIBVFKFNWADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-10(2)13(8-5-7-12)18(15,16)9-4-6-11(14)17-3/h10H,4-6,8-9H2,1-3H3.
What are the key properties of methyl 4-[2-cyanoethyl(propan-2-yl)sulfamoyl]butanoate?
methyl 4-[2-cyanoethyl(propan-2-yl)sulfamoyl]butanoate has a molecular weight of 276.36 g/mol, XLogP of 0.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-cyanoethyl(propan-2-yl)sulfamoyl]butanoate is sourced from PubChem (CID 54952227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).