methyl 4-(2-cyanobutan-2-ylsulfamoyl)butanoate

C10H18N2O4S — CID 54952370

IUPACmethyl 4-(2-cyanobutan-2-ylsulfamoyl)butanoate
SMILESCCC(C)(C#N)NS(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C10H18N2O4S/c1-4-10(2,8-11)12-17(14,15)7-5-6-9(13)16-3/h12H,4-7H2,1-3H3
InChIKeySHMVXGJJCHZPKD-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.55
Rot. Bonds7

About methyl 4-(2-cyanobutan-2-ylsulfamoyl)butanoate

methyl 4-(2-cyanobutan-2-ylsulfamoyl)butanoate (PubChem CID 54952370) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is methyl 4-(2-cyanobutan-2-ylsulfamoyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-cyanobutan-2-ylsulfamoyl)butanoate
PubChem CID54952370
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Namemethyl 4-(2-cyanobutan-2-ylsulfamoyl)butanoate
SMILESCCC(C)(C#N)NS(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C10H18N2O4S/c1-4-10(2,8-11)12-17(14,15)7-5-6-9(13)16-3/h12H,4-7H2,1-3H3
InChIKeySHMVXGJJCHZPKD-UHFFFAOYSA-N
XLogP0.55
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-cyanobutan-2-ylsulfamoyl)butanoate?
The IUPAC name of methyl 4-(2-cyanobutan-2-ylsulfamoyl)butanoate (CID 54952370) is methyl 4-(2-cyanobutan-2-ylsulfamoyl)butanoate.
What is the SMILES notation for methyl 4-(2-cyanobutan-2-ylsulfamoyl)butanoate?
The canonical SMILES for methyl 4-(2-cyanobutan-2-ylsulfamoyl)butanoate is CCC(C)(C#N)NS(=O)(=O)CCCC(=O)OC.
What is the InChIKey of methyl 4-(2-cyanobutan-2-ylsulfamoyl)butanoate?
The InChIKey is SHMVXGJJCHZPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-4-10(2,8-11)12-17(14,15)7-5-6-9(13)16-3/h12H,4-7H2,1-3H3.
What are the key properties of methyl 4-(2-cyanobutan-2-ylsulfamoyl)butanoate?
methyl 4-(2-cyanobutan-2-ylsulfamoyl)butanoate has a molecular weight of 262.33 g/mol, XLogP of 0.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyanobutan-2-ylsulfamoyl)butanoate is sourced from PubChem (CID 54952370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).