3-(2-methylphenyl)sulfonyl-7-(2-phenylpropyl)-3,7-diazabicyclo[4.2.0]octane

C22H28N2O2S — CID 131682490

IUPAC3-(2-methylphenyl)sulfonyl-7-(2-phenylpropyl)-3,7-diazabicyclo[4.2.0]octane
SMILESCc1ccccc1S(=O)(=O)N1CCC2C(CN2CC(C)c2ccccc2)C1
InChIInChI=1S/C22H28N2O2S/c1-17-8-6-7-11-22(17)27(25,26)24-13-12-21-20(16-24)15-23(21)14-18(2)19-9-4-3-5-10-19/h3-11,18,20-21H,12-16H2,1-2H3
InChIKeyUOUVFJZECRNRSD-UHFFFAOYSA-N
MW384.54 g/mol
LogP3.49
Rot. Bonds5

About 3-(2-methylphenyl)sulfonyl-7-(2-phenylpropyl)-3,7-diazabicyclo[4.2.0]octane

3-(2-methylphenyl)sulfonyl-7-(2-phenylpropyl)-3,7-diazabicyclo[4.2.0]octane (PubChem CID 131682490) has the molecular formula C22H28N2O2S and a molecular weight of 384.54 g/mol. Its IUPAC name is 3-(2-methylphenyl)sulfonyl-7-(2-phenylpropyl)-3,7-diazabicyclo[4.2.0]octane.

Molecular Properties

Compound Name3-(2-methylphenyl)sulfonyl-7-(2-phenylpropyl)-3,7-diazabicyclo[4.2.0]octane
PubChem CID131682490
Molecular FormulaC22H28N2O2S
Molecular Weight384.54 g/mol
Exact Mass384.19
IUPAC Name3-(2-methylphenyl)sulfonyl-7-(2-phenylpropyl)-3,7-diazabicyclo[4.2.0]octane
SMILESCc1ccccc1S(=O)(=O)N1CCC2C(CN2CC(C)c2ccccc2)C1
InChIInChI=1S/C22H28N2O2S/c1-17-8-6-7-11-22(17)27(25,26)24-13-12-21-20(16-24)15-23(21)14-18(2)19-9-4-3-5-10-19/h3-11,18,20-21H,12-16H2,1-2H3
InChIKeyUOUVFJZECRNRSD-UHFFFAOYSA-N
XLogP3.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)sulfonyl-7-(2-phenylpropyl)-3,7-diazabicyclo[4.2.0]octane?
The IUPAC name of 3-(2-methylphenyl)sulfonyl-7-(2-phenylpropyl)-3,7-diazabicyclo[4.2.0]octane (CID 131682490) is 3-(2-methylphenyl)sulfonyl-7-(2-phenylpropyl)-3,7-diazabicyclo[4.2.0]octane.
What is the SMILES notation for 3-(2-methylphenyl)sulfonyl-7-(2-phenylpropyl)-3,7-diazabicyclo[4.2.0]octane?
The canonical SMILES for 3-(2-methylphenyl)sulfonyl-7-(2-phenylpropyl)-3,7-diazabicyclo[4.2.0]octane is Cc1ccccc1S(=O)(=O)N1CCC2C(CN2CC(C)c2ccccc2)C1.
What is the InChIKey of 3-(2-methylphenyl)sulfonyl-7-(2-phenylpropyl)-3,7-diazabicyclo[4.2.0]octane?
The InChIKey is UOUVFJZECRNRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-17-8-6-7-11-22(17)27(25,26)24-13-12-21-20(16-24)15-23(21)14-18(2)19-9-4-3-5-10-19/h3-11,18,20-21H,12-16H2,1-2H3.
What are the key properties of 3-(2-methylphenyl)sulfonyl-7-(2-phenylpropyl)-3,7-diazabicyclo[4.2.0]octane?
3-(2-methylphenyl)sulfonyl-7-(2-phenylpropyl)-3,7-diazabicyclo[4.2.0]octane has a molecular weight of 384.54 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)sulfonyl-7-(2-phenylpropyl)-3,7-diazabicyclo[4.2.0]octane is sourced from PubChem (CID 131682490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).