3-(4-propylsulfonylphenyl)-3,9-diazabicyclo[4.2.1]nonane

C16H24N2O2S — CID 115314595

IUPAC3-(4-propylsulfonylphenyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCCCS(=O)(=O)c1ccc(N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C16H24N2O2S/c1-2-11-21(19,20)16-7-5-15(6-8-16)18-10-9-13-3-4-14(12-18)17-13/h5-8,13-14,17H,2-4,9-12H2,1H3
InChIKeyOCVPMGRQGISHMS-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.20
Rot. Bonds4

About 3-(4-propylsulfonylphenyl)-3,9-diazabicyclo[4.2.1]nonane

3-(4-propylsulfonylphenyl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 115314595) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-(4-propylsulfonylphenyl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(4-propylsulfonylphenyl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID115314595
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-(4-propylsulfonylphenyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCCCS(=O)(=O)c1ccc(N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C16H24N2O2S/c1-2-11-21(19,20)16-7-5-15(6-8-16)18-10-9-13-3-4-14(12-18)17-13/h5-8,13-14,17H,2-4,9-12H2,1H3
InChIKeyOCVPMGRQGISHMS-UHFFFAOYSA-N
XLogP2.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-propylsulfonylphenyl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(4-propylsulfonylphenyl)-3,9-diazabicyclo[4.2.1]nonane (CID 115314595) is 3-(4-propylsulfonylphenyl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(4-propylsulfonylphenyl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(4-propylsulfonylphenyl)-3,9-diazabicyclo[4.2.1]nonane is CCCS(=O)(=O)c1ccc(N2CCC3CCC(C2)N3)cc1.
What is the InChIKey of 3-(4-propylsulfonylphenyl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is OCVPMGRQGISHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-2-11-21(19,20)16-7-5-15(6-8-16)18-10-9-13-3-4-14(12-18)17-13/h5-8,13-14,17H,2-4,9-12H2,1H3.
What are the key properties of 3-(4-propylsulfonylphenyl)-3,9-diazabicyclo[4.2.1]nonane?
3-(4-propylsulfonylphenyl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 308.45 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propylsulfonylphenyl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 115314595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).