methyl 4-(3-ethylpentan-3-ylsulfamoyl)butanoate

C12H25NO4S — CID 65039588

IUPACmethyl 4-(3-ethylpentan-3-ylsulfamoyl)butanoate
SMILESCCC(CC)(CC)NS(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C12H25NO4S/c1-5-12(6-2,7-3)13-18(15,16)10-8-9-11(14)17-4/h13H,5-10H2,1-4H3
InChIKeyJBKAIXBZEHNWSH-UHFFFAOYSA-N
MW279.40 g/mol
LogP1.83
Rot. Bonds9

About methyl 4-(3-ethylpentan-3-ylsulfamoyl)butanoate

methyl 4-(3-ethylpentan-3-ylsulfamoyl)butanoate (PubChem CID 65039588) has the molecular formula C12H25NO4S and a molecular weight of 279.40 g/mol. Its IUPAC name is methyl 4-(3-ethylpentan-3-ylsulfamoyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-ethylpentan-3-ylsulfamoyl)butanoate
PubChem CID65039588
Molecular FormulaC12H25NO4S
Molecular Weight279.40 g/mol
Exact Mass279.15
IUPAC Namemethyl 4-(3-ethylpentan-3-ylsulfamoyl)butanoate
SMILESCCC(CC)(CC)NS(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C12H25NO4S/c1-5-12(6-2,7-3)13-18(15,16)10-8-9-11(14)17-4/h13H,5-10H2,1-4H3
InChIKeyJBKAIXBZEHNWSH-UHFFFAOYSA-N
XLogP1.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-ethylpentan-3-ylsulfamoyl)butanoate?
The IUPAC name of methyl 4-(3-ethylpentan-3-ylsulfamoyl)butanoate (CID 65039588) is methyl 4-(3-ethylpentan-3-ylsulfamoyl)butanoate.
What is the SMILES notation for methyl 4-(3-ethylpentan-3-ylsulfamoyl)butanoate?
The canonical SMILES for methyl 4-(3-ethylpentan-3-ylsulfamoyl)butanoate is CCC(CC)(CC)NS(=O)(=O)CCCC(=O)OC.
What is the InChIKey of methyl 4-(3-ethylpentan-3-ylsulfamoyl)butanoate?
The InChIKey is JBKAIXBZEHNWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S/c1-5-12(6-2,7-3)13-18(15,16)10-8-9-11(14)17-4/h13H,5-10H2,1-4H3.
What are the key properties of methyl 4-(3-ethylpentan-3-ylsulfamoyl)butanoate?
methyl 4-(3-ethylpentan-3-ylsulfamoyl)butanoate has a molecular weight of 279.40 g/mol, XLogP of 1.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-ethylpentan-3-ylsulfamoyl)butanoate is sourced from PubChem (CID 65039588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).