4-(4-methylsulfonylphenyl)bicyclo[2.2.2]octan-1-amine

C15H21NO2S — CID 58930118

IUPAC4-(4-methylsulfonylphenyl)bicyclo[2.2.2]octan-1-amine
SMILESCS(=O)(=O)c1ccc(C23CCC(N)(CC2)CC3)cc1
InChIInChI=1S/C15H21NO2S/c1-19(17,18)13-4-2-12(3-5-13)14-6-9-15(16,10-7-14)11-8-14/h2-5H,6-11,16H2,1H3
InChIKeyGHNWTKBRMNRUFT-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.39
Rot. Bonds2

About 4-(4-methylsulfonylphenyl)bicyclo[2.2.2]octan-1-amine

4-(4-methylsulfonylphenyl)bicyclo[2.2.2]octan-1-amine (PubChem CID 58930118) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)bicyclo[2.2.2]octan-1-amine.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)bicyclo[2.2.2]octan-1-amine
PubChem CID58930118
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name4-(4-methylsulfonylphenyl)bicyclo[2.2.2]octan-1-amine
SMILESCS(=O)(=O)c1ccc(C23CCC(N)(CC2)CC3)cc1
InChIInChI=1S/C15H21NO2S/c1-19(17,18)13-4-2-12(3-5-13)14-6-9-15(16,10-7-14)11-8-14/h2-5H,6-11,16H2,1H3
InChIKeyGHNWTKBRMNRUFT-UHFFFAOYSA-N
XLogP2.39
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-methylsulfonylphenyl)bicyclo[2.2.2]octan-1-amine 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-(4-methylsulfonylphenyl)bicyclo[2.2.2]octan-1-amine?
The IUPAC name of 4-(4-methylsulfonylphenyl)bicyclo[2.2.2]octan-1-amine (CID 58930118) is 4-(4-methylsulfonylphenyl)bicyclo[2.2.2]octan-1-amine.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)bicyclo[2.2.2]octan-1-amine?
The canonical SMILES for 4-(4-methylsulfonylphenyl)bicyclo[2.2.2]octan-1-amine is CS(=O)(=O)c1ccc(C23CCC(N)(CC2)CC3)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)bicyclo[2.2.2]octan-1-amine?
The InChIKey is GHNWTKBRMNRUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-19(17,18)13-4-2-12(3-5-13)14-6-9-15(16,10-7-14)11-8-14/h2-5H,6-11,16H2,1H3.
What are the key properties of 4-(4-methylsulfonylphenyl)bicyclo[2.2.2]octan-1-amine?
4-(4-methylsulfonylphenyl)bicyclo[2.2.2]octan-1-amine has a molecular weight of 279.40 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)bicyclo[2.2.2]octan-1-amine is sourced from PubChem (CID 58930118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).