9-[(4-methylsulfonylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one

C16H21NO3S — CID 62714487

IUPAC9-[(4-methylsulfonylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESCS(=O)(=O)c1ccc(CN2C3CCCC2CC(=O)C3)cc1
InChIInChI=1S/C16H21NO3S/c1-21(19,20)16-7-5-12(6-8-16)11-17-13-3-2-4-14(17)10-15(18)9-13/h5-8,13-14H,2-4,9-11H2,1H3
InChIKeyWYMKNASHBWWMNL-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.18
Rot. Bonds3

About 9-[(4-methylsulfonylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one

9-[(4-methylsulfonylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 62714487) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 9-[(4-methylsulfonylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-[(4-methylsulfonylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID62714487
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name9-[(4-methylsulfonylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESCS(=O)(=O)c1ccc(CN2C3CCCC2CC(=O)C3)cc1
InChIInChI=1S/C16H21NO3S/c1-21(19,20)16-7-5-12(6-8-16)11-17-13-3-2-4-14(17)10-15(18)9-13/h5-8,13-14H,2-4,9-11H2,1H3
InChIKeyWYMKNASHBWWMNL-UHFFFAOYSA-N
XLogP2.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-methylsulfonylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-[(4-methylsulfonylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one (CID 62714487) is 9-[(4-methylsulfonylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-[(4-methylsulfonylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-[(4-methylsulfonylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one is CS(=O)(=O)c1ccc(CN2C3CCCC2CC(=O)C3)cc1.
What is the InChIKey of 9-[(4-methylsulfonylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is WYMKNASHBWWMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-21(19,20)16-7-5-12(6-8-16)11-17-13-3-2-4-14(17)10-15(18)9-13/h5-8,13-14H,2-4,9-11H2,1H3.
What are the key properties of 9-[(4-methylsulfonylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one?
9-[(4-methylsulfonylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 307.41 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methylsulfonylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 62714487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).