1-(2-adamantyl)-4-aminobutane-2-sulfonic acid

C14H25NO3S — CID 58052854

IUPAC1-(2-adamantyl)-4-aminobutane-2-sulfonic acid
SMILESNCCC(CC1C2CC3CC(C2)CC1C3)S(=O)(=O)O
InChIInChI=1S/C14H25NO3S/c15-2-1-13(19(16,17)18)8-14-11-4-9-3-10(6-11)7-12(14)5-9/h9-14H,1-8,15H2,(H,16,17,18)
InChIKeyHWBQDIKUXNZHRL-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.05
Rot. Bonds5

About 1-(2-adamantyl)-4-aminobutane-2-sulfonic acid

1-(2-adamantyl)-4-aminobutane-2-sulfonic acid (PubChem CID 58052854) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-(2-adamantyl)-4-aminobutane-2-sulfonic acid.

Molecular Properties

Compound Name1-(2-adamantyl)-4-aminobutane-2-sulfonic acid
PubChem CID58052854
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name1-(2-adamantyl)-4-aminobutane-2-sulfonic acid
SMILESNCCC(CC1C2CC3CC(C2)CC1C3)S(=O)(=O)O
InChIInChI=1S/C14H25NO3S/c15-2-1-13(19(16,17)18)8-14-11-4-9-3-10(6-11)7-12(14)5-9/h9-14H,1-8,15H2,(H,16,17,18)
InChIKeyHWBQDIKUXNZHRL-UHFFFAOYSA-N
XLogP2.05
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-adamantyl)-4-aminobutane-2-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

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-4-aminobutane-2-sulfonic acid?
The IUPAC name of 1-(2-adamantyl)-4-aminobutane-2-sulfonic acid (CID 58052854) is 1-(2-adamantyl)-4-aminobutane-2-sulfonic acid.
What is the SMILES notation for 1-(2-adamantyl)-4-aminobutane-2-sulfonic acid?
The canonical SMILES for 1-(2-adamantyl)-4-aminobutane-2-sulfonic acid is NCCC(CC1C2CC3CC(C2)CC1C3)S(=O)(=O)O.
What is the InChIKey of 1-(2-adamantyl)-4-aminobutane-2-sulfonic acid?
The InChIKey is HWBQDIKUXNZHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c15-2-1-13(19(16,17)18)8-14-11-4-9-3-10(6-11)7-12(14)5-9/h9-14H,1-8,15H2,(H,16,17,18).
What are the key properties of 1-(2-adamantyl)-4-aminobutane-2-sulfonic acid?
1-(2-adamantyl)-4-aminobutane-2-sulfonic acid has a molecular weight of 287.43 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-4-aminobutane-2-sulfonic acid is sourced from PubChem (CID 58052854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).