3-methyl-1-(2-methylsulfonylethyl)-1,4-diazaspiro[5.5]undecane

C13H26N2O2S — CID 64844749

IUPAC3-methyl-1-(2-methylsulfonylethyl)-1,4-diazaspiro[5.5]undecane
SMILESCC1CN(CCS(C)(=O)=O)C2(CCCCC2)CN1
InChIInChI=1S/C13H26N2O2S/c1-12-10-15(8-9-18(2,16)17)13(11-14-12)6-4-3-5-7-13/h12,14H,3-11H2,1-2H3
InChIKeyRXGDMMHYXVYKKC-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.03
Rot. Bonds3

About 3-methyl-1-(2-methylsulfonylethyl)-1,4-diazaspiro[5.5]undecane

3-methyl-1-(2-methylsulfonylethyl)-1,4-diazaspiro[5.5]undecane (PubChem CID 64844749) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 3-methyl-1-(2-methylsulfonylethyl)-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-methyl-1-(2-methylsulfonylethyl)-1,4-diazaspiro[5.5]undecane
PubChem CID64844749
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name3-methyl-1-(2-methylsulfonylethyl)-1,4-diazaspiro[5.5]undecane
SMILESCC1CN(CCS(C)(=O)=O)C2(CCCCC2)CN1
InChIInChI=1S/C13H26N2O2S/c1-12-10-15(8-9-18(2,16)17)13(11-14-12)6-4-3-5-7-13/h12,14H,3-11H2,1-2H3
InChIKeyRXGDMMHYXVYKKC-UHFFFAOYSA-N
XLogP1.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylsulfonylethyl)-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 3-methyl-1-(2-methylsulfonylethyl)-1,4-diazaspiro[5.5]undecane (CID 64844749) is 3-methyl-1-(2-methylsulfonylethyl)-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-methyl-1-(2-methylsulfonylethyl)-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 3-methyl-1-(2-methylsulfonylethyl)-1,4-diazaspiro[5.5]undecane is CC1CN(CCS(C)(=O)=O)C2(CCCCC2)CN1.
What is the InChIKey of 3-methyl-1-(2-methylsulfonylethyl)-1,4-diazaspiro[5.5]undecane?
The InChIKey is RXGDMMHYXVYKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-12-10-15(8-9-18(2,16)17)13(11-14-12)6-4-3-5-7-13/h12,14H,3-11H2,1-2H3.
What are the key properties of 3-methyl-1-(2-methylsulfonylethyl)-1,4-diazaspiro[5.5]undecane?
3-methyl-1-(2-methylsulfonylethyl)-1,4-diazaspiro[5.5]undecane has a molecular weight of 274.43 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylsulfonylethyl)-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 64844749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).