3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene

C24H19NO2S — CID 122393225

IUPAC3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)c3cccc4ccn2c43)cc1
InChIInChI=1S/C24H19NO2S/c1-16-6-8-19(9-7-16)24-22(17-10-12-20(13-11-17)28(2,26)27)21-5-3-4-18-14-15-25(24)23(18)21/h3-15H,1-2H3
InChIKeyPACDSDNRKNFCMC-UHFFFAOYSA-N
MW385.49 g/mol
LogP5.58
Rot. Bonds3

About 3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene

3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene (PubChem CID 122393225) has the molecular formula C24H19NO2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene
PubChem CID122393225
Molecular FormulaC24H19NO2S
Molecular Weight385.49 g/mol
Exact Mass385.11
IUPAC Name3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)c3cccc4ccn2c43)cc1
InChIInChI=1S/C24H19NO2S/c1-16-6-8-19(9-7-16)24-22(17-10-12-20(13-11-17)28(2,26)27)21-5-3-4-18-14-15-25(24)23(18)21/h3-15H,1-2H3
InChIKeyPACDSDNRKNFCMC-UHFFFAOYSA-N
XLogP5.58
TPSA38.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene 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-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene?
The IUPAC name of 3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene (CID 122393225) is 3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene.
What is the SMILES notation for 3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene?
The canonical SMILES for 3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene is Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)c3cccc4ccn2c43)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene?
The InChIKey is PACDSDNRKNFCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO2S/c1-16-6-8-19(9-7-16)24-22(17-10-12-20(13-11-17)28(2,26)27)21-5-3-4-18-14-15-25(24)23(18)21/h3-15H,1-2H3.
What are the key properties of 3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene?
3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene has a molecular weight of 385.49 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene is sourced from PubChem (CID 122393225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).