4-(2-bicyclo[2.2.1]heptanylamino)butane-1-sulfonic acid

C11H21NO3S — CID 11976575

IUPAC4-(2-bicyclo[2.2.1]heptanylamino)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCNC1CC2CCC1C2
InChIInChI=1S/C11H21NO3S/c13-16(14,15)6-2-1-5-12-11-8-9-3-4-10(11)7-9/h9-12H,1-8H2,(H,13,14,15)
InChIKeyVJLMWAWFCQRRFS-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.43
Rot. Bonds6

About 4-(2-bicyclo[2.2.1]heptanylamino)butane-1-sulfonic acid

4-(2-bicyclo[2.2.1]heptanylamino)butane-1-sulfonic acid (PubChem CID 11976575) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylamino)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylamino)butane-1-sulfonic acid
PubChem CID11976575
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name4-(2-bicyclo[2.2.1]heptanylamino)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCNC1CC2CCC1C2
InChIInChI=1S/C11H21NO3S/c13-16(14,15)6-2-1-5-12-11-8-9-3-4-10(11)7-9/h9-12H,1-8H2,(H,13,14,15)
InChIKeyVJLMWAWFCQRRFS-UHFFFAOYSA-N
XLogP1.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.43
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 4-(2-bicyclo[2.2.1]heptanylamino)butane-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 4-(2-bicyclo[2.2.1]heptanylamino)butane-1-sulfonic acid?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylamino)butane-1-sulfonic acid (CID 11976575) is 4-(2-bicyclo[2.2.1]heptanylamino)butane-1-sulfonic acid.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylamino)butane-1-sulfonic acid?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylamino)butane-1-sulfonic acid is O=S(=O)(O)CCCCNC1CC2CCC1C2.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylamino)butane-1-sulfonic acid?
The InChIKey is VJLMWAWFCQRRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c13-16(14,15)6-2-1-5-12-11-8-9-3-4-10(11)7-9/h9-12H,1-8H2,(H,13,14,15).
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylamino)butane-1-sulfonic acid?
4-(2-bicyclo[2.2.1]heptanylamino)butane-1-sulfonic acid has a molecular weight of 247.36 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanylamino)butane-1-sulfonic acid is sourced from PubChem (CID 11976575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).