4-propylsulfonyl-8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane

C17H27N3O3S — CID 118744464

IUPAC4-propylsulfonyl-8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCCCS(=O)(=O)N1CCOC2(CCCN(Cc3ccccn3)C2)C1
InChIInChI=1S/C17H27N3O3S/c1-2-12-24(21,22)20-10-11-23-17(15-20)7-5-9-19(14-17)13-16-6-3-4-8-18-16/h3-4,6,8H,2,5,7,9-15H2,1H3
InChIKeyHEJKEFZPKDAHGQ-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.49
Rot. Bonds5

About 4-propylsulfonyl-8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane

4-propylsulfonyl-8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane (PubChem CID 118744464) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-propylsulfonyl-8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-propylsulfonyl-8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
PubChem CID118744464
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name4-propylsulfonyl-8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCCCS(=O)(=O)N1CCOC2(CCCN(Cc3ccccn3)C2)C1
InChIInChI=1S/C17H27N3O3S/c1-2-12-24(21,22)20-10-11-23-17(15-20)7-5-9-19(14-17)13-16-6-3-4-8-18-16/h3-4,6,8H,2,5,7,9-15H2,1H3
InChIKeyHEJKEFZPKDAHGQ-UHFFFAOYSA-N
XLogP1.49
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-propylsulfonyl-8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The IUPAC name of 4-propylsulfonyl-8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane (CID 118744464) is 4-propylsulfonyl-8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-propylsulfonyl-8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The canonical SMILES for 4-propylsulfonyl-8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane is CCCS(=O)(=O)N1CCOC2(CCCN(Cc3ccccn3)C2)C1.
What is the InChIKey of 4-propylsulfonyl-8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The InChIKey is HEJKEFZPKDAHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-2-12-24(21,22)20-10-11-23-17(15-20)7-5-9-19(14-17)13-16-6-3-4-8-18-16/h3-4,6,8H,2,5,7,9-15H2,1H3.
What are the key properties of 4-propylsulfonyl-8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane?
4-propylsulfonyl-8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane has a molecular weight of 353.49 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylsulfonyl-8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 118744464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).