3-methylsulfonyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane

C15H23N3O2S — CID 3235417

IUPAC3-methylsulfonyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCC2(CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C15H23N3O2S/c1-21(19,20)18-12-6-15(7-13-18)4-10-17(11-5-15)14-2-8-16-9-3-14/h2-3,8-9H,4-7,10-13H2,1H3
InChIKeyYQAZFQAERQTWMJ-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.72
Rot. Bonds2

About 3-methylsulfonyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane

3-methylsulfonyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane (PubChem CID 3235417) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-methylsulfonyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-methylsulfonyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
PubChem CID3235417
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name3-methylsulfonyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCC2(CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C15H23N3O2S/c1-21(19,20)18-12-6-15(7-13-18)4-10-17(11-5-15)14-2-8-16-9-3-14/h2-3,8-9H,4-7,10-13H2,1H3
InChIKeyYQAZFQAERQTWMJ-UHFFFAOYSA-N
XLogP1.72
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-methylsulfonyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane (CID 3235417) is 3-methylsulfonyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-methylsulfonyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-methylsulfonyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane is CS(=O)(=O)N1CCC2(CCN(c3ccncc3)CC2)CC1.
What is the InChIKey of 3-methylsulfonyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
The InChIKey is YQAZFQAERQTWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-21(19,20)18-12-6-15(7-13-18)4-10-17(11-5-15)14-2-8-16-9-3-14/h2-3,8-9H,4-7,10-13H2,1H3.
What are the key properties of 3-methylsulfonyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
3-methylsulfonyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane has a molecular weight of 309.43 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 3235417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).