ethyl 2,2-dimethyl-6-sulfamoylhexanoate

C10H21NO4S — CID 10682195

IUPACethyl 2,2-dimethyl-6-sulfamoylhexanoate
SMILESCCOC(=O)C(C)(C)CCCCS(N)(=O)=O
InChIInChI=1S/C10H21NO4S/c1-4-15-9(12)10(2,3)7-5-6-8-16(11,13)14/h4-8H2,1-3H3,(H2,11,13,14)
InChIKeyUHCUJDUBEQNXJR-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.03
Rot. Bonds7

About ethyl 2,2-dimethyl-6-sulfamoylhexanoate

ethyl 2,2-dimethyl-6-sulfamoylhexanoate (PubChem CID 10682195) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-6-sulfamoylhexanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-6-sulfamoylhexanoate
PubChem CID10682195
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Nameethyl 2,2-dimethyl-6-sulfamoylhexanoate
SMILESCCOC(=O)C(C)(C)CCCCS(N)(=O)=O
InChIInChI=1S/C10H21NO4S/c1-4-15-9(12)10(2,3)7-5-6-8-16(11,13)14/h4-8H2,1-3H3,(H2,11,13,14)
InChIKeyUHCUJDUBEQNXJR-UHFFFAOYSA-N
XLogP1.03
TPSA86.46 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 ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2,2-dimethyl-6-sulfamoylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-6-sulfamoylhexanoate?
The IUPAC name of ethyl 2,2-dimethyl-6-sulfamoylhexanoate (CID 10682195) is ethyl 2,2-dimethyl-6-sulfamoylhexanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-6-sulfamoylhexanoate?
The canonical SMILES for ethyl 2,2-dimethyl-6-sulfamoylhexanoate is CCOC(=O)C(C)(C)CCCCS(N)(=O)=O.
What is the InChIKey of ethyl 2,2-dimethyl-6-sulfamoylhexanoate?
The InChIKey is UHCUJDUBEQNXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-4-15-9(12)10(2,3)7-5-6-8-16(11,13)14/h4-8H2,1-3H3,(H2,11,13,14).
What are the key properties of ethyl 2,2-dimethyl-6-sulfamoylhexanoate?
ethyl 2,2-dimethyl-6-sulfamoylhexanoate has a molecular weight of 251.35 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-6-sulfamoylhexanoate is sourced from PubChem (CID 10682195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).