2-(tetradecanoylamino)ethanesulfonate

C16H32NO4S- — CID 3810822

IUPAC2-(tetradecanoylamino)ethanesulfonate
SMILESCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]
InChIInChI=1S/C16H33NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15-22(19,20)21/h2-15H2,1H3,(H,17,18)(H,19,20,21)/p-1
InChIKeyXPZFMHCHEWYIGE-UHFFFAOYSA-M
MW334.50 g/mol
LogP3.35
Rot. Bonds15

About 2-(tetradecanoylamino)ethanesulfonate

2-(tetradecanoylamino)ethanesulfonate (PubChem CID 3810822) has the molecular formula C16H32NO4S- and a molecular weight of 334.50 g/mol. Its IUPAC name is 2-(tetradecanoylamino)ethanesulfonate.

Molecular Properties

Compound Name2-(tetradecanoylamino)ethanesulfonate
PubChem CID3810822
Molecular FormulaC16H32NO4S-
Molecular Weight334.50 g/mol
Exact Mass334.21
IUPAC Name2-(tetradecanoylamino)ethanesulfonate
SMILESCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]
InChIInChI=1S/C16H33NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15-22(19,20)21/h2-15H2,1H3,(H,17,18)(H,19,20,21)/p-1
InChIKeyXPZFMHCHEWYIGE-UHFFFAOYSA-M
XLogP3.35
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(tetradecanoylamino)ethanesulfonate 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 2-(tetradecanoylamino)ethanesulfonate?
The IUPAC name of 2-(tetradecanoylamino)ethanesulfonate (CID 3810822) is 2-(tetradecanoylamino)ethanesulfonate.
What is the SMILES notation for 2-(tetradecanoylamino)ethanesulfonate?
The canonical SMILES for 2-(tetradecanoylamino)ethanesulfonate is CCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-].
What is the InChIKey of 2-(tetradecanoylamino)ethanesulfonate?
The InChIKey is XPZFMHCHEWYIGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H33NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15-22(19,20)21/h2-15H2,1H3,(H,17,18)(H,19,20,21)/p-1.
What are the key properties of 2-(tetradecanoylamino)ethanesulfonate?
2-(tetradecanoylamino)ethanesulfonate has a molecular weight of 334.50 g/mol, XLogP of 3.35, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tetradecanoylamino)ethanesulfonate is sourced from PubChem (CID 3810822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).