4-[[(1R,5S)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl]benzonitrile

C17H21N3O4S — CID 133125238

IUPAC4-[[(1R,5S)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl]benzonitrile
SMILESCOCCN1C(=O)[C@@H]2CC[C@H]1CN(S(=O)(=O)c1ccc(C#N)cc1)C2
InChIInChI=1S/C17H21N3O4S/c1-24-9-8-20-15-5-4-14(17(20)21)11-19(12-15)25(22,23)16-6-2-13(10-18)3-7-16/h2-3,6-7,14-15H,4-5,8-9,11-12H2,1H3/t14-,15+/m1/s1
InChIKeyZBDJKSWJYKSSHR-CABCVRRESA-N
MW363.44 g/mol
LogP0.82
Rot. Bonds5

About 4-[[(1R,5S)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl]benzonitrile

4-[[(1R,5S)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl]benzonitrile (PubChem CID 133125238) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-[[(1R,5S)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1R,5S)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl]benzonitrile
PubChem CID133125238
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name4-[[(1R,5S)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl]benzonitrile
SMILESCOCCN1C(=O)[C@@H]2CC[C@H]1CN(S(=O)(=O)c1ccc(C#N)cc1)C2
InChIInChI=1S/C17H21N3O4S/c1-24-9-8-20-15-5-4-14(17(20)21)11-19(12-15)25(22,23)16-6-2-13(10-18)3-7-16/h2-3,6-7,14-15H,4-5,8-9,11-12H2,1H3/t14-,15+/m1/s1
InChIKeyZBDJKSWJYKSSHR-CABCVRRESA-N
XLogP0.82
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5S)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[(1R,5S)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl]benzonitrile (CID 133125238) is 4-[[(1R,5S)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[(1R,5S)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[(1R,5S)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl]benzonitrile is COCCN1C(=O)[C@@H]2CC[C@H]1CN(S(=O)(=O)c1ccc(C#N)cc1)C2.
What is the InChIKey of 4-[[(1R,5S)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl]benzonitrile?
The InChIKey is ZBDJKSWJYKSSHR-CABCVRRESA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-24-9-8-20-15-5-4-14(17(20)21)11-19(12-15)25(22,23)16-6-2-13(10-18)3-7-16/h2-3,6-7,14-15H,4-5,8-9,11-12H2,1H3/t14-,15+/m1/s1.
What are the key properties of 4-[[(1R,5S)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl]benzonitrile?
4-[[(1R,5S)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl]benzonitrile has a molecular weight of 363.44 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,5S)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 133125238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).