9-methylsulfonyl-2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane

C15H23N3O2S — CID 3233964

IUPAC9-methylsulfonyl-2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCC2(CCCN(c3ccncc3)C2)CC1
InChIInChI=1S/C15H23N3O2S/c1-21(19,20)18-11-6-15(7-12-18)5-2-10-17(13-15)14-3-8-16-9-4-14/h3-4,8-9H,2,5-7,10-13H2,1H3
InChIKeyPLROEODPIUMXHN-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.72
Rot. Bonds2

About 9-methylsulfonyl-2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane

9-methylsulfonyl-2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane (PubChem CID 3233964) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is 9-methylsulfonyl-2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-methylsulfonyl-2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane
PubChem CID3233964
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name9-methylsulfonyl-2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCC2(CCCN(c3ccncc3)C2)CC1
InChIInChI=1S/C15H23N3O2S/c1-21(19,20)18-11-6-15(7-12-18)5-2-10-17(13-15)14-3-8-16-9-4-14/h3-4,8-9H,2,5-7,10-13H2,1H3
InChIKeyPLROEODPIUMXHN-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 9-methylsulfonyl-2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-methylsulfonyl-2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane (CID 3233964) is 9-methylsulfonyl-2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-methylsulfonyl-2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-methylsulfonyl-2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane is CS(=O)(=O)N1CCC2(CCCN(c3ccncc3)C2)CC1.
What is the InChIKey of 9-methylsulfonyl-2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane?
The InChIKey is PLROEODPIUMXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-21(19,20)18-11-6-15(7-12-18)5-2-10-17(13-15)14-3-8-16-9-4-14/h3-4,8-9H,2,5-7,10-13H2,1H3.
What are the key properties of 9-methylsulfonyl-2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane?
9-methylsulfonyl-2-pyridin-4-yl-2,9-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 9-methylsulfonyl-2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 3233964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).