4-amino-1-(3-phenyl-1-adamantyl)butane-2-sulfonic acid

C20H29NO3S — CID 58052941

IUPAC4-amino-1-(3-phenyl-1-adamantyl)butane-2-sulfonic acid
SMILESNCCC(CC12CC3CC(C1)CC(c1ccccc1)(C3)C2)S(=O)(=O)O
InChIInChI=1S/C20H29NO3S/c21-7-6-18(25(22,23)24)13-19-9-15-8-16(10-19)12-20(11-15,14-19)17-4-2-1-3-5-17/h1-5,15-16,18H,6-14,21H2,(H,22,23,24)
InChIKeyKLYRENPFXGGFND-UHFFFAOYSA-N
MW363.52 g/mol
LogP3.52
Rot. Bonds6

About 4-amino-1-(3-phenyl-1-adamantyl)butane-2-sulfonic acid

4-amino-1-(3-phenyl-1-adamantyl)butane-2-sulfonic acid (PubChem CID 58052941) has the molecular formula C20H29NO3S and a molecular weight of 363.52 g/mol. Its IUPAC name is 4-amino-1-(3-phenyl-1-adamantyl)butane-2-sulfonic acid.

Molecular Properties

Compound Name4-amino-1-(3-phenyl-1-adamantyl)butane-2-sulfonic acid
PubChem CID58052941
Molecular FormulaC20H29NO3S
Molecular Weight363.52 g/mol
Exact Mass363.19
IUPAC Name4-amino-1-(3-phenyl-1-adamantyl)butane-2-sulfonic acid
SMILESNCCC(CC12CC3CC(C1)CC(c1ccccc1)(C3)C2)S(=O)(=O)O
InChIInChI=1S/C20H29NO3S/c21-7-6-18(25(22,23)24)13-19-9-15-8-16(10-19)12-20(11-15,14-19)17-4-2-1-3-5-17/h1-5,15-16,18H,6-14,21H2,(H,22,23,24)
InChIKeyKLYRENPFXGGFND-UHFFFAOYSA-N
XLogP3.52
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-phenyl-1-adamantyl)butane-2-sulfonic acid?
The IUPAC name of 4-amino-1-(3-phenyl-1-adamantyl)butane-2-sulfonic acid (CID 58052941) is 4-amino-1-(3-phenyl-1-adamantyl)butane-2-sulfonic acid.
What is the SMILES notation for 4-amino-1-(3-phenyl-1-adamantyl)butane-2-sulfonic acid?
The canonical SMILES for 4-amino-1-(3-phenyl-1-adamantyl)butane-2-sulfonic acid is NCCC(CC12CC3CC(C1)CC(c1ccccc1)(C3)C2)S(=O)(=O)O.
What is the InChIKey of 4-amino-1-(3-phenyl-1-adamantyl)butane-2-sulfonic acid?
The InChIKey is KLYRENPFXGGFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3S/c21-7-6-18(25(22,23)24)13-19-9-15-8-16(10-19)12-20(11-15,14-19)17-4-2-1-3-5-17/h1-5,15-16,18H,6-14,21H2,(H,22,23,24).
What are the key properties of 4-amino-1-(3-phenyl-1-adamantyl)butane-2-sulfonic acid?
4-amino-1-(3-phenyl-1-adamantyl)butane-2-sulfonic acid has a molecular weight of 363.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-phenyl-1-adamantyl)butane-2-sulfonic acid is sourced from PubChem (CID 58052941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).