2-(icosan-8-ylamino)ethanesulfonic acid

C22H47NO3S — CID 170315512

IUPAC2-(icosan-8-ylamino)ethanesulfonic acid
SMILESCCCCCCCCCCCCC(CCCCCCC)NCCS(=O)(=O)O
InChIInChI=1S/C22H47NO3S/c1-3-5-7-9-10-11-12-13-15-17-19-22(18-16-14-8-6-4-2)23-20-21-27(24,25)26/h22-23H,3-21H2,1-2H3,(H,24,25,26)
InChIKeyCCJOZFBEQHBINB-UHFFFAOYSA-N
MW405.69 g/mol
LogP6.50
Rot. Bonds21

About 2-(icosan-8-ylamino)ethanesulfonic acid

2-(icosan-8-ylamino)ethanesulfonic acid (PubChem CID 170315512) has the molecular formula C22H47NO3S and a molecular weight of 405.69 g/mol. Its IUPAC name is 2-(icosan-8-ylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(icosan-8-ylamino)ethanesulfonic acid
PubChem CID170315512
Molecular FormulaC22H47NO3S
Molecular Weight405.69 g/mol
Exact Mass405.33
IUPAC Name2-(icosan-8-ylamino)ethanesulfonic acid
SMILESCCCCCCCCCCCCC(CCCCCCC)NCCS(=O)(=O)O
InChIInChI=1S/C22H47NO3S/c1-3-5-7-9-10-11-12-13-15-17-19-22(18-16-14-8-6-4-2)23-20-21-27(24,25)26/h22-23H,3-21H2,1-2H3,(H,24,25,26)
InChIKeyCCJOZFBEQHBINB-UHFFFAOYSA-N
XLogP6.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.69
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(icosan-8-ylamino)ethanesulfonic acid 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

2-(pentadecan-2-ylamino)ethanesulfonic acid
CID 12698311
N-(2-ethylsulfonylethyl)undecan-6-amine
CID 103780991
5-[13-(5-hydroxypentylamino)nonadecan-7-ylamino]pentan-1-ol
CID 15272899
3-(octylamino)butane-1-sulfonic acid
CID 146216450
2-(decylamino)ethanesulfonic acid
CID 13089902
4-(decylamino)dodecanoic acid
CID 19918566
N-ethyl-1-ethylsulfonyldecan-4-amine
CID 115865211
3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid
CID 58052830
N-tridecylpentadecan-3-amine
CID 88820168
3-(propylamino)dodecan-1-ol
CID 114078400
6-[12-(6-hydroxyhexylamino)hexadecan-5-ylamino]hexan-1-ol
CID 11798078
N-ethyl-1-methylsulfonyldodecan-4-amine
CID 115820985

Frequently Asked Questions

What is the IUPAC name of 2-(icosan-8-ylamino)ethanesulfonic acid?
The IUPAC name of 2-(icosan-8-ylamino)ethanesulfonic acid (CID 170315512) is 2-(icosan-8-ylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(icosan-8-ylamino)ethanesulfonic acid?
The canonical SMILES for 2-(icosan-8-ylamino)ethanesulfonic acid is CCCCCCCCCCCCC(CCCCCCC)NCCS(=O)(=O)O.
What is the InChIKey of 2-(icosan-8-ylamino)ethanesulfonic acid?
The InChIKey is CCJOZFBEQHBINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NO3S/c1-3-5-7-9-10-11-12-13-15-17-19-22(18-16-14-8-6-4-2)23-20-21-27(24,25)26/h22-23H,3-21H2,1-2H3,(H,24,25,26).
What are the key properties of 2-(icosan-8-ylamino)ethanesulfonic acid?
2-(icosan-8-ylamino)ethanesulfonic acid has a molecular weight of 405.69 g/mol, XLogP of 6.50, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(icosan-8-ylamino)ethanesulfonic acid is sourced from PubChem (CID 170315512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).