2-(octadecanoylamino)ethanesulfonate

C20H40NO4S- — CID 3856412

IUPAC2-(octadecanoylamino)ethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]
InChIInChI=1S/C20H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)/p-1
InChIKeyLMIJIHJZVURGQK-UHFFFAOYSA-M
MW390.61 g/mol
LogP4.91
Rot. Bonds19

About 2-(octadecanoylamino)ethanesulfonate

2-(octadecanoylamino)ethanesulfonate (PubChem CID 3856412) has the molecular formula C20H40NO4S- and a molecular weight of 390.61 g/mol. Its IUPAC name is 2-(octadecanoylamino)ethanesulfonate.

Molecular Properties

Compound Name2-(octadecanoylamino)ethanesulfonate
PubChem CID3856412
Molecular FormulaC20H40NO4S-
Molecular Weight390.61 g/mol
Exact Mass390.27
IUPAC Name2-(octadecanoylamino)ethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]
InChIInChI=1S/C20H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)/p-1
InChIKeyLMIJIHJZVURGQK-UHFFFAOYSA-M
XLogP4.91
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.61
LogP ≤ 54.91
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-(octadecanoylamino)ethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

Sodium Methyl Stearoyl Taurate
CID 23667652
Sodium Methyl Palmitoyl Taurate
CID 517052
Sodium 2-[(1-oxododecyl)amino]ethanesulphonate
CID 23663552
ethanesulfonic acid, 2-(methyl(1-oxotetradecyl)amino)-, sodium salt
CID 23664339
Sodium lauroyl methyl taurate
CID 23700085
N-Stearoyl Taurine
CID 168274
N-Palmitoyl Taurine
CID 14504290
Calcium Lauroyl Taurate
CID 15973837
Sodium caproyl methyl taurate
CID 23678428
N-docosanoyl taurine
CID 42607333
N-Lignoceroyl Taurine
CID 53442599
N-(1,1-dioxothiolan-3-yl)dodecanamide
CID 244136

Frequently Asked Questions

What is the IUPAC name of 2-(octadecanoylamino)ethanesulfonate?
The IUPAC name of 2-(octadecanoylamino)ethanesulfonate (CID 3856412) is 2-(octadecanoylamino)ethanesulfonate.
What is the SMILES notation for 2-(octadecanoylamino)ethanesulfonate?
The canonical SMILES for 2-(octadecanoylamino)ethanesulfonate is CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-].
What is the InChIKey of 2-(octadecanoylamino)ethanesulfonate?
The InChIKey is LMIJIHJZVURGQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)/p-1.
What are the key properties of 2-(octadecanoylamino)ethanesulfonate?
2-(octadecanoylamino)ethanesulfonate has a molecular weight of 390.61 g/mol, XLogP of 4.91, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octadecanoylamino)ethanesulfonate is sourced from PubChem (CID 3856412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).