2-benzyl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane

C17H26N2O2S — CID 3235309

IUPAC2-benzyl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCC2(CCCN(Cc3ccccc3)C2)CC1
InChIInChI=1S/C17H26N2O2S/c1-22(20,21)19-12-9-17(10-13-19)8-5-11-18(15-17)14-16-6-3-2-4-7-16/h2-4,6-7H,5,8-15H2,1H3
InChIKeyFIQMJLQDFJKZDQ-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.32
Rot. Bonds3

About 2-benzyl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane

2-benzyl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane (PubChem CID 3235309) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 2-benzyl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name2-benzyl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane
PubChem CID3235309
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name2-benzyl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCC2(CCCN(Cc3ccccc3)C2)CC1
InChIInChI=1S/C17H26N2O2S/c1-22(20,21)19-12-9-17(10-13-19)8-5-11-18(15-17)14-16-6-3-2-4-7-16/h2-4,6-7H,5,8-15H2,1H3
InChIKeyFIQMJLQDFJKZDQ-UHFFFAOYSA-N
XLogP2.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane?
The IUPAC name of 2-benzyl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane (CID 3235309) is 2-benzyl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 2-benzyl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane?
The canonical SMILES for 2-benzyl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane is CS(=O)(=O)N1CCC2(CCCN(Cc3ccccc3)C2)CC1.
What is the InChIKey of 2-benzyl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane?
The InChIKey is FIQMJLQDFJKZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-22(20,21)19-12-9-17(10-13-19)8-5-11-18(15-17)14-16-6-3-2-4-7-16/h2-4,6-7H,5,8-15H2,1H3.
What are the key properties of 2-benzyl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane?
2-benzyl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane has a molecular weight of 322.47 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 3235309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).