3-(methylsulfamoyl)propyl 2,2-dimethylbutanoate

C10H21NO4S — CID 59440485

IUPAC3-(methylsulfamoyl)propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCS(=O)(=O)NC
InChIInChI=1S/C10H21NO4S/c1-5-10(2,3)9(12)15-7-6-8-16(13,14)11-4/h11H,5-8H2,1-4H3
InChIKeyYPZLKKGFIUDFNB-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.91
Rot. Bonds7

About 3-(methylsulfamoyl)propyl 2,2-dimethylbutanoate

3-(methylsulfamoyl)propyl 2,2-dimethylbutanoate (PubChem CID 59440485) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-(methylsulfamoyl)propyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-(methylsulfamoyl)propyl 2,2-dimethylbutanoate
PubChem CID59440485
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name3-(methylsulfamoyl)propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCS(=O)(=O)NC
InChIInChI=1S/C10H21NO4S/c1-5-10(2,3)9(12)15-7-6-8-16(13,14)11-4/h11H,5-8H2,1-4H3
InChIKeyYPZLKKGFIUDFNB-UHFFFAOYSA-N
XLogP0.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfamoyl)propyl 2,2-dimethylbutanoate?
The IUPAC name of 3-(methylsulfamoyl)propyl 2,2-dimethylbutanoate (CID 59440485) is 3-(methylsulfamoyl)propyl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-(methylsulfamoyl)propyl 2,2-dimethylbutanoate?
The canonical SMILES for 3-(methylsulfamoyl)propyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCS(=O)(=O)NC.
What is the InChIKey of 3-(methylsulfamoyl)propyl 2,2-dimethylbutanoate?
The InChIKey is YPZLKKGFIUDFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-5-10(2,3)9(12)15-7-6-8-16(13,14)11-4/h11H,5-8H2,1-4H3.
What are the key properties of 3-(methylsulfamoyl)propyl 2,2-dimethylbutanoate?
3-(methylsulfamoyl)propyl 2,2-dimethylbutanoate has a molecular weight of 251.35 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfamoyl)propyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59440485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).