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

C11H21NO3S — CID 59771573

IUPAC4-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid
SMILESCC(CCNC1CC2CCC1C2)S(=O)(=O)O
InChIInChI=1S/C11H21NO3S/c1-8(16(13,14)15)4-5-12-11-7-9-2-3-10(11)6-9/h8-12H,2-7H2,1H3,(H,13,14,15)
InChIKeyOHSGNHMFRNGWSQ-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.43
Rot. Bonds5

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

4-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid (PubChem CID 59771573) 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-2-sulfonic acid.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid
PubChem CID59771573
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name4-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid
SMILESCC(CCNC1CC2CCC1C2)S(=O)(=O)O
InChIInChI=1S/C11H21NO3S/c1-8(16(13,14)15)4-5-12-11-7-9-2-3-10(11)6-9/h8-12H,2-7H2,1H3,(H,13,14,15)
InChIKeyOHSGNHMFRNGWSQ-UHFFFAOYSA-N
XLogP1.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(2-bicyclo[2.2.1]heptanylamino)butane-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 4-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid (CID 59771573) is 4-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid is CC(CCNC1CC2CCC1C2)S(=O)(=O)O.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid?
The InChIKey is OHSGNHMFRNGWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-8(16(13,14)15)4-5-12-11-7-9-2-3-10(11)6-9/h8-12H,2-7H2,1H3,(H,13,14,15).
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid?
4-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid has a molecular weight of 247.36 g/mol, XLogP of 1.43, 5 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-2-sulfonic acid is sourced from PubChem (CID 59771573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).