9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane

C16H25N3O2S — CID 3234061

IUPAC9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCC2(CCCN(Cc3ccncc3)C2)CC1
InChIInChI=1S/C16H25N3O2S/c1-22(20,21)19-11-6-16(7-12-19)5-2-10-18(14-16)13-15-3-8-17-9-4-15/h3-4,8-9H,2,5-7,10-14H2,1H3
InChIKeyULRUDVLHGZJLMB-UHFFFAOYSA-N
MW323.46 g/mol
LogP1.72
Rot. Bonds3

About 9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane

9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane (PubChem CID 3234061) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane
PubChem CID3234061
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCC2(CCCN(Cc3ccncc3)C2)CC1
InChIInChI=1S/C16H25N3O2S/c1-22(20,21)19-11-6-16(7-12-19)5-2-10-18(14-16)13-15-3-8-17-9-4-15/h3-4,8-9H,2,5-7,10-14H2,1H3
InChIKeyULRUDVLHGZJLMB-UHFFFAOYSA-N
XLogP1.72
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
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-ylmethyl)-2,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane (CID 3234061) is 9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane is CS(=O)(=O)N1CCC2(CCCN(Cc3ccncc3)C2)CC1.
What is the InChIKey of 9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane?
The InChIKey is ULRUDVLHGZJLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-22(20,21)19-11-6-16(7-12-19)5-2-10-18(14-16)13-15-3-8-17-9-4-15/h3-4,8-9H,2,5-7,10-14H2,1H3.
What are the key properties of 9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane?
9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane has a molecular weight of 323.46 g/mol, XLogP of 1.72, 3 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-ylmethyl)-2,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 3234061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).