1,5-diazabicyclo[3.2.2]nonan-6-yl-(4-ethylsulfonylpiperazin-1-yl)methanone

C14H26N4O3S — CID 136518705

IUPAC1,5-diazabicyclo[3.2.2]nonan-6-yl-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)C2CN3CCCN2CC3)CC1
InChIInChI=1S/C14H26N4O3S/c1-2-22(20,21)18-10-8-17(9-11-18)14(19)13-12-15-4-3-5-16(13)7-6-15/h13H,2-12H2,1H3
InChIKeyBZTXOQAMUQDRAH-UHFFFAOYSA-N
MW330.45 g/mol
LogP-1.13
Rot. Bonds3

About 1,5-diazabicyclo[3.2.2]nonan-6-yl-(4-ethylsulfonylpiperazin-1-yl)methanone

1,5-diazabicyclo[3.2.2]nonan-6-yl-(4-ethylsulfonylpiperazin-1-yl)methanone (PubChem CID 136518705) has the molecular formula C14H26N4O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1,5-diazabicyclo[3.2.2]nonan-6-yl-(4-ethylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name1,5-diazabicyclo[3.2.2]nonan-6-yl-(4-ethylsulfonylpiperazin-1-yl)methanone
PubChem CID136518705
Molecular FormulaC14H26N4O3S
Molecular Weight330.45 g/mol
Exact Mass330.17
IUPAC Name1,5-diazabicyclo[3.2.2]nonan-6-yl-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)C2CN3CCCN2CC3)CC1
InChIInChI=1S/C14H26N4O3S/c1-2-22(20,21)18-10-8-17(9-11-18)14(19)13-12-15-4-3-5-16(13)7-6-15/h13H,2-12H2,1H3
InChIKeyBZTXOQAMUQDRAH-UHFFFAOYSA-N
XLogP-1.13
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 5-1.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,5-diazabicyclo[3.2.2]nonan-6-yl-(4-ethylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of 1,5-diazabicyclo[3.2.2]nonan-6-yl-(4-ethylsulfonylpiperazin-1-yl)methanone (CID 136518705) is 1,5-diazabicyclo[3.2.2]nonan-6-yl-(4-ethylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for 1,5-diazabicyclo[3.2.2]nonan-6-yl-(4-ethylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for 1,5-diazabicyclo[3.2.2]nonan-6-yl-(4-ethylsulfonylpiperazin-1-yl)methanone is CCS(=O)(=O)N1CCN(C(=O)C2CN3CCCN2CC3)CC1.
What is the InChIKey of 1,5-diazabicyclo[3.2.2]nonan-6-yl-(4-ethylsulfonylpiperazin-1-yl)methanone?
The InChIKey is BZTXOQAMUQDRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O3S/c1-2-22(20,21)18-10-8-17(9-11-18)14(19)13-12-15-4-3-5-16(13)7-6-15/h13H,2-12H2,1H3.
What are the key properties of 1,5-diazabicyclo[3.2.2]nonan-6-yl-(4-ethylsulfonylpiperazin-1-yl)methanone?
1,5-diazabicyclo[3.2.2]nonan-6-yl-(4-ethylsulfonylpiperazin-1-yl)methanone has a molecular weight of 330.45 g/mol, XLogP of -1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diazabicyclo[3.2.2]nonan-6-yl-(4-ethylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 136518705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).