8-(benzenesulfonyl)-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one

C21H22F3N3O4S — CID 59577892

IUPAC8-(benzenesulfonyl)-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccc(OCC(F)(F)F)nc2)CCC12CCN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C21H22F3N3O4S/c22-21(23,24)15-31-18-7-6-16(14-25-18)27-13-10-20(19(27)28)8-11-26(12-9-20)32(29,30)17-4-2-1-3-5-17/h1-7,14H,8-13,15H2
InChIKeyKKHUILBKDIJRJX-UHFFFAOYSA-N
MW469.49 g/mol
LogP3.23
Rot. Bonds5

About 8-(benzenesulfonyl)-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one

8-(benzenesulfonyl)-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 59577892) has the molecular formula C21H22F3N3O4S and a molecular weight of 469.49 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID59577892
Molecular FormulaC21H22F3N3O4S
Molecular Weight469.49 g/mol
Exact Mass469.13
IUPAC Name8-(benzenesulfonyl)-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccc(OCC(F)(F)F)nc2)CCC12CCN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C21H22F3N3O4S/c22-21(23,24)15-31-18-7-6-16(14-25-18)27-13-10-20(19(27)28)8-11-26(12-9-20)32(29,30)17-4-2-1-3-5-17/h1-7,14H,8-13,15H2
InChIKeyKKHUILBKDIJRJX-UHFFFAOYSA-N
XLogP3.23
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)pyridine
CID 75448158
8-pyridin-3-ylsulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 59577912
8-(2-chlorophenyl)sulfonyl-2-phenyl-2,8-diazaspiro[4.5]decan-1-one
CID 123139867
8-hydroxy-8-(trifluoromethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one
CID 58230022
[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26112095
1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-2H-quinoline
CID 126769651
2-[4-(2-methoxyethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one
CID 59577883
(3aS,6aR)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070674
2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 71009094
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 55507539
7-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)-2,7-diazaspiro[3.5]nonan-3-one
CID 97472992
8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(propylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one
CID 52912178

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-(benzenesulfonyl)-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (CID 59577892) is 8-(benzenesulfonyl)-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(benzenesulfonyl)-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(benzenesulfonyl)-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is O=C1N(c2ccc(OCC(F)(F)F)nc2)CCC12CCN(S(=O)(=O)c1ccccc1)CC2.
What is the InChIKey of 8-(benzenesulfonyl)-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is KKHUILBKDIJRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4S/c22-21(23,24)15-31-18-7-6-16(14-25-18)27-13-10-20(19(27)28)8-11-26(12-9-20)32(29,30)17-4-2-1-3-5-17/h1-7,14H,8-13,15H2.
What are the key properties of 8-(benzenesulfonyl)-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
8-(benzenesulfonyl)-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 469.49 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 59577892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).