3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid

C25H49NO4S — CID 101283868

IUPAC3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C25H49NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(27)26-23-21-24-31(28,29)30/h9-10H,2-8,11-24H2,1H3,(H,26,27)(H,28,29,30)/b10-9-
InChIKeyHEDYHMDLYPHLBU-KTKRTIGZSA-N
MW459.74 g/mol
LogP6.98
Rot. Bonds23

About 3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid

3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid (PubChem CID 101283868) has the molecular formula C25H49NO4S and a molecular weight of 459.74 g/mol. Its IUPAC name is 3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid
PubChem CID101283868
Molecular FormulaC25H49NO4S
Molecular Weight459.74 g/mol
Exact Mass459.34
IUPAC Name3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C25H49NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(27)26-23-21-24-31(28,29)30/h9-10H,2-8,11-24H2,1H3,(H,26,27)(H,28,29,30)/b10-9-
InChIKeyHEDYHMDLYPHLBU-KTKRTIGZSA-N
XLogP6.98
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.74
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic 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

4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
CID 101284550
2-(tetracos-15-enoylamino)ethanesulfonic acid
CID 53394525
2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
CID 6437033
3-(icosanoylamino)propane-1-sulfonic acid
CID 101283712
3-(octanoylamino)propane-1-sulfonic acid
CID 101283667
N-hexadecyloctadec-9-enamide;sulfuric acid
CID 173436685
3-(hexanoylamino)propane-1-sulfonic acid
CID 122611271
4-(nonadecanoylamino)butane-1-sulfonic acid
CID 101284415
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid (CID 101283868) is 3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid?
The InChIKey is HEDYHMDLYPHLBU-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H49NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(27)26-23-21-24-31(28,29)30/h9-10H,2-8,11-24H2,1H3,(H,26,27)(H,28,29,30)/b10-9-.
What are the key properties of 3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid?
3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid has a molecular weight of 459.74 g/mol, XLogP of 6.98, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 101283868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).