3-ethylsulfonyl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane

C17H27N3O3S — CID 97399465

IUPAC3-ethylsulfonyl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane
SMILESCCS(=O)(=O)N1CCC2(CC1)COCCN(Cc1ccncc1)C2
InChIInChI=1S/C17H27N3O3S/c1-2-24(21,22)20-9-5-17(6-10-20)14-19(11-12-23-15-17)13-16-3-7-18-8-4-16/h3-4,7-8H,2,5-6,9-15H2,1H3
InChIKeyXYDMZJBZTNWZPZ-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.35
Rot. Bonds4

About 3-ethylsulfonyl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane

3-ethylsulfonyl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane (PubChem CID 97399465) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is 3-ethylsulfonyl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name3-ethylsulfonyl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane
PubChem CID97399465
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name3-ethylsulfonyl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane
SMILESCCS(=O)(=O)N1CCC2(CC1)COCCN(Cc1ccncc1)C2
InChIInChI=1S/C17H27N3O3S/c1-2-24(21,22)20-9-5-17(6-10-20)14-19(11-12-23-15-17)13-16-3-7-18-8-4-16/h3-4,7-8H,2,5-6,9-15H2,1H3
InChIKeyXYDMZJBZTNWZPZ-UHFFFAOYSA-N
XLogP1.35
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155857687
2-(dimethylamino)-1-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanone
CID 97399466
N-propan-2-yl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide
CID 155899912
3-(4-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 155902760
3-(oxan-4-ylmethyl)-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 171689870
(3,4-dimethylphenyl)-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155856866
(6R)-2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97494985
2-cyclopropylsulfonyl-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane
CID 97369827
11-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 131651335
7-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane
CID 97472438
1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 97373177
3-(2-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 171694675

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane?
The IUPAC name of 3-ethylsulfonyl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane (CID 97399465) is 3-ethylsulfonyl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane.
What is the SMILES notation for 3-ethylsulfonyl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane?
The canonical SMILES for 3-ethylsulfonyl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane is CCS(=O)(=O)N1CCC2(CC1)COCCN(Cc1ccncc1)C2.
What is the InChIKey of 3-ethylsulfonyl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane?
The InChIKey is XYDMZJBZTNWZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-2-24(21,22)20-9-5-17(6-10-20)14-19(11-12-23-15-17)13-16-3-7-18-8-4-16/h3-4,7-8H,2,5-6,9-15H2,1H3.
What are the key properties of 3-ethylsulfonyl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane?
3-ethylsulfonyl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane has a molecular weight of 353.49 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane is sourced from PubChem (CID 97399465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).