3-[(5,7-dimethyl-2-adamantyl)amino]-2-fluoropropane-1-sulfonic acid

C15H26FNO3S — CID 11515255

IUPAC3-[(5,7-dimethyl-2-adamantyl)amino]-2-fluoropropane-1-sulfonic acid
SMILESCC12CC3CC(C)(CC(C1)C3NCC(F)CS(=O)(=O)O)C2
InChIInChI=1S/C15H26FNO3S/c1-14-3-10-5-15(2,9-14)6-11(4-14)13(10)17-7-12(16)8-21(18,19)20/h10-13,17H,3-9H2,1-2H3,(H,18,19,20)
InChIKeyFYMUXAJVOOFITQ-UHFFFAOYSA-N
MW319.44 g/mol
LogP2.41
Rot. Bonds5

About 3-[(5,7-dimethyl-2-adamantyl)amino]-2-fluoropropane-1-sulfonic acid

3-[(5,7-dimethyl-2-adamantyl)amino]-2-fluoropropane-1-sulfonic acid (PubChem CID 11515255) has the molecular formula C15H26FNO3S and a molecular weight of 319.44 g/mol. Its IUPAC name is 3-[(5,7-dimethyl-2-adamantyl)amino]-2-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(5,7-dimethyl-2-adamantyl)amino]-2-fluoropropane-1-sulfonic acid
PubChem CID11515255
Molecular FormulaC15H26FNO3S
Molecular Weight319.44 g/mol
Exact Mass319.16
IUPAC Name3-[(5,7-dimethyl-2-adamantyl)amino]-2-fluoropropane-1-sulfonic acid
SMILESCC12CC3CC(C)(CC(C1)C3NCC(F)CS(=O)(=O)O)C2
InChIInChI=1S/C15H26FNO3S/c1-14-3-10-5-15(2,9-14)6-11(4-14)13(10)17-7-12(16)8-21(18,19)20/h10-13,17H,3-9H2,1-2H3,(H,18,19,20)
InChIKeyFYMUXAJVOOFITQ-UHFFFAOYSA-N
XLogP2.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(5,7-dimethyl-2-adamantyl)amino]-2-fluoropropane-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

Frequently Asked Questions

What is the IUPAC name of 3-[(5,7-dimethyl-2-adamantyl)amino]-2-fluoropropane-1-sulfonic acid?
The IUPAC name of 3-[(5,7-dimethyl-2-adamantyl)amino]-2-fluoropropane-1-sulfonic acid (CID 11515255) is 3-[(5,7-dimethyl-2-adamantyl)amino]-2-fluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[(5,7-dimethyl-2-adamantyl)amino]-2-fluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[(5,7-dimethyl-2-adamantyl)amino]-2-fluoropropane-1-sulfonic acid is CC12CC3CC(C)(CC(C1)C3NCC(F)CS(=O)(=O)O)C2.
What is the InChIKey of 3-[(5,7-dimethyl-2-adamantyl)amino]-2-fluoropropane-1-sulfonic acid?
The InChIKey is FYMUXAJVOOFITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26FNO3S/c1-14-3-10-5-15(2,9-14)6-11(4-14)13(10)17-7-12(16)8-21(18,19)20/h10-13,17H,3-9H2,1-2H3,(H,18,19,20).
What are the key properties of 3-[(5,7-dimethyl-2-adamantyl)amino]-2-fluoropropane-1-sulfonic acid?
3-[(5,7-dimethyl-2-adamantyl)amino]-2-fluoropropane-1-sulfonic acid has a molecular weight of 319.44 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,7-dimethyl-2-adamantyl)amino]-2-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 11515255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).