8-ethylsulfonyl-2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

C18H26N2O3S — CID 98896280

IUPAC8-ethylsulfonyl-2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCCS(=O)(=O)N1CCC2(CC1)CC(=O)N(Cc1cccc(C)c1)C2
InChIInChI=1S/C18H26N2O3S/c1-3-24(22,23)20-9-7-18(8-10-20)12-17(21)19(14-18)13-16-6-4-5-15(2)11-16/h4-6,11H,3,7-10,12-14H2,1-2H3
InChIKeyNEKUICSNYHSSBN-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.16
Rot. Bonds4

About 8-ethylsulfonyl-2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

8-ethylsulfonyl-2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 98896280) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 8-ethylsulfonyl-2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-ethylsulfonyl-2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID98896280
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name8-ethylsulfonyl-2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCCS(=O)(=O)N1CCC2(CC1)CC(=O)N(Cc1cccc(C)c1)C2
InChIInChI=1S/C18H26N2O3S/c1-3-24(22,23)20-9-7-18(8-10-20)12-17(21)19(14-18)13-16-6-4-5-15(2)11-16/h4-6,11H,3,7-10,12-14H2,1-2H3
InChIKeyNEKUICSNYHSSBN-UHFFFAOYSA-N
XLogP2.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-ethylsulfonyl-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 131659144
2-benzyl-9-ethylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72929649
8-[(1S,2R)-2-methylcyclopropanecarbonyl]-2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 98896327
2-[(3,5-difluorophenyl)methyl]-8-propylsulfonyl-2,8-diazaspiro[4.5]decan-3-one
CID 72904883
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
2-[(3-methylphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[4.6]undecan-1-one
CID 131640564
2-[(3,4-difluorophenyl)methyl]-8-ethyl-2,8-diazaspiro[4.5]decan-3-one
CID 70728701
9-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155840778
(5S)-7-ethylsulfonyl-2-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 97451697
7-ethylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 131657994
2-[(3-methoxyphenyl)methyl]-8-(5-methoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
CID 70733639
8-(3,5-dimethylbenzoyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131680168

Frequently Asked Questions

What is the IUPAC name of 8-ethylsulfonyl-2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-ethylsulfonyl-2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one (CID 98896280) is 8-ethylsulfonyl-2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-ethylsulfonyl-2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-ethylsulfonyl-2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one is CCS(=O)(=O)N1CCC2(CC1)CC(=O)N(Cc1cccc(C)c1)C2.
What is the InChIKey of 8-ethylsulfonyl-2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is NEKUICSNYHSSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-3-24(22,23)20-9-7-18(8-10-20)12-17(21)19(14-18)13-16-6-4-5-15(2)11-16/h4-6,11H,3,7-10,12-14H2,1-2H3.
What are the key properties of 8-ethylsulfonyl-2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one?
8-ethylsulfonyl-2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 350.48 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfonyl-2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 98896280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).