1-benzyl-9-methylsulfonyl-2-azaspiro[4.4]nonan-3-one

C16H21NO3S — CID 66104167

IUPAC1-benzyl-9-methylsulfonyl-2-azaspiro[4.4]nonan-3-one
SMILESCS(=O)(=O)C1CCCC12CC(=O)NC2Cc1ccccc1
InChIInChI=1S/C16H21NO3S/c1-21(19,20)14-8-5-9-16(14)11-15(18)17-13(16)10-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3,(H,17,18)
InChIKeyMFKKDQICSBIJEP-UHFFFAOYSA-N
MW307.41 g/mol
LogP1.70
Rot. Bonds3

About 1-benzyl-9-methylsulfonyl-2-azaspiro[4.4]nonan-3-one

1-benzyl-9-methylsulfonyl-2-azaspiro[4.4]nonan-3-one (PubChem CID 66104167) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-benzyl-9-methylsulfonyl-2-azaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name1-benzyl-9-methylsulfonyl-2-azaspiro[4.4]nonan-3-one
PubChem CID66104167
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name1-benzyl-9-methylsulfonyl-2-azaspiro[4.4]nonan-3-one
SMILESCS(=O)(=O)C1CCCC12CC(=O)NC2Cc1ccccc1
InChIInChI=1S/C16H21NO3S/c1-21(19,20)14-8-5-9-16(14)11-15(18)17-13(16)10-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3,(H,17,18)
InChIKeyMFKKDQICSBIJEP-UHFFFAOYSA-N
XLogP1.70
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-6-ethyl-2-azaspiro[4.5]decan-3-one
CID 66105478
1-benzyl-7-methoxy-2-azaspiro[4.5]decan-3-one
CID 106874746
1-benzyl-2-methylsulfonylcyclopentan-1-ol
CID 65049982
1-benzyl-7-thia-2-azaspiro[4.4]nonan-3-one
CID 66103043
5-benzyl-2-ethoxy-6-azaspiro[3.4]octan-7-one
CID 106824684
5-benzyl-4-methyl-4-thiophen-2-ylpyrrolidin-2-one
CID 66103946
1-benzyl-7,7-dimethyl-9-thia-2-azaspiro[4.5]decan-3-one
CID 79946327
3-benzyl-4-cyclopropyl-4-ethylpiperidine-2,6-dione
CID 79318412
4-benzyl-6,9-diazaspiro[4.5]decan-7-one
CID 66671410
5-ethyl-4-methyl-4-(2-phenylethyl)pyrrolidin-2-one
CID 66108510
5-benzyl-10,11-dimethyl-3-azaspiro[5.5]undecane
CID 79320491
10-ethyl-4-methylsulfonyl-8-azaspiro[4.5]decane
CID 79311040

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-9-methylsulfonyl-2-azaspiro[4.4]nonan-3-one?
The IUPAC name of 1-benzyl-9-methylsulfonyl-2-azaspiro[4.4]nonan-3-one (CID 66104167) is 1-benzyl-9-methylsulfonyl-2-azaspiro[4.4]nonan-3-one.
What is the SMILES notation for 1-benzyl-9-methylsulfonyl-2-azaspiro[4.4]nonan-3-one?
The canonical SMILES for 1-benzyl-9-methylsulfonyl-2-azaspiro[4.4]nonan-3-one is CS(=O)(=O)C1CCCC12CC(=O)NC2Cc1ccccc1.
What is the InChIKey of 1-benzyl-9-methylsulfonyl-2-azaspiro[4.4]nonan-3-one?
The InChIKey is MFKKDQICSBIJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-21(19,20)14-8-5-9-16(14)11-15(18)17-13(16)10-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3,(H,17,18).
What are the key properties of 1-benzyl-9-methylsulfonyl-2-azaspiro[4.4]nonan-3-one?
1-benzyl-9-methylsulfonyl-2-azaspiro[4.4]nonan-3-one has a molecular weight of 307.41 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-9-methylsulfonyl-2-azaspiro[4.4]nonan-3-one is sourced from PubChem (CID 66104167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).