ethyl 2,2-diethyl-6-sulfamoylhexanoate

C12H25NO4S — CID 10636407

IUPACethyl 2,2-diethyl-6-sulfamoylhexanoate
SMILESCCOC(=O)C(CC)(CC)CCCCS(N)(=O)=O
InChIInChI=1S/C12H25NO4S/c1-4-12(5-2,11(14)17-6-3)9-7-8-10-18(13,15)16/h4-10H2,1-3H3,(H2,13,15,16)
InChIKeyKGSXDGGMXYGHPC-UHFFFAOYSA-N
MW279.40 g/mol
LogP1.81
Rot. Bonds9

About ethyl 2,2-diethyl-6-sulfamoylhexanoate

ethyl 2,2-diethyl-6-sulfamoylhexanoate (PubChem CID 10636407) has the molecular formula C12H25NO4S and a molecular weight of 279.40 g/mol. Its IUPAC name is ethyl 2,2-diethyl-6-sulfamoylhexanoate.

Molecular Properties

Compound Nameethyl 2,2-diethyl-6-sulfamoylhexanoate
PubChem CID10636407
Molecular FormulaC12H25NO4S
Molecular Weight279.40 g/mol
Exact Mass279.15
IUPAC Nameethyl 2,2-diethyl-6-sulfamoylhexanoate
SMILESCCOC(=O)C(CC)(CC)CCCCS(N)(=O)=O
InChIInChI=1S/C12H25NO4S/c1-4-12(5-2,11(14)17-6-3)9-7-8-10-18(13,15)16/h4-10H2,1-3H3,(H2,13,15,16)
InChIKeyKGSXDGGMXYGHPC-UHFFFAOYSA-N
XLogP1.81
TPSA86.46 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 ≤ 51.81
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 ethyl 2,2-diethyl-6-sulfamoylhexanoate?
The IUPAC name of ethyl 2,2-diethyl-6-sulfamoylhexanoate (CID 10636407) is ethyl 2,2-diethyl-6-sulfamoylhexanoate.
What is the SMILES notation for ethyl 2,2-diethyl-6-sulfamoylhexanoate?
The canonical SMILES for ethyl 2,2-diethyl-6-sulfamoylhexanoate is CCOC(=O)C(CC)(CC)CCCCS(N)(=O)=O.
What is the InChIKey of ethyl 2,2-diethyl-6-sulfamoylhexanoate?
The InChIKey is KGSXDGGMXYGHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S/c1-4-12(5-2,11(14)17-6-3)9-7-8-10-18(13,15)16/h4-10H2,1-3H3,(H2,13,15,16).
What are the key properties of ethyl 2,2-diethyl-6-sulfamoylhexanoate?
ethyl 2,2-diethyl-6-sulfamoylhexanoate has a molecular weight of 279.40 g/mol, XLogP of 1.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-diethyl-6-sulfamoylhexanoate is sourced from PubChem (CID 10636407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).