2-benzyl-9-ethylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one

C18H26N2O3S — CID 72929649

IUPAC2-benzyl-9-ethylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCS(=O)(=O)N1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1
InChIInChI=1S/C18H26N2O3S/c1-2-24(22,23)20-12-10-18(11-13-20)9-8-17(21)19(15-18)14-16-6-4-3-5-7-16/h3-7H,2,8-15H2,1H3
InChIKeyFNOSQWMEUCBRBI-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.24
Rot. Bonds4

About 2-benzyl-9-ethylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one

2-benzyl-9-ethylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72929649) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 2-benzyl-9-ethylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-benzyl-9-ethylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72929649
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name2-benzyl-9-ethylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCS(=O)(=O)N1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1
InChIInChI=1S/C18H26N2O3S/c1-2-24(22,23)20-12-10-18(11-13-20)9-8-17(21)19(15-18)14-16-6-4-3-5-7-16/h3-7H,2,8-15H2,1H3
InChIKeyFNOSQWMEUCBRBI-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155840778
8-ethylsulfonyl-2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 98896280
2-benzyl-9-[(2R)-3-hydroxy-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70740041
2-benzyl-9-(2-ethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72911476
2-benzyl-9-(2-ethylsulfanylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72922405
2-benzyl-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97152355
2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72847825
9-(benzenesulfonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72915450
2-benzyl-9-[3-(dimethylamino)-2-methylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72937334
2-benzyl-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70756757
2-benzyl-9-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70713337
2-benzyl-9-[(4S)-1-methyl-2-oxoimidazolidine-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97135499

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-ethylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-benzyl-9-ethylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one (CID 72929649) is 2-benzyl-9-ethylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-benzyl-9-ethylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-benzyl-9-ethylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one is CCS(=O)(=O)N1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1.
What is the InChIKey of 2-benzyl-9-ethylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is FNOSQWMEUCBRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-2-24(22,23)20-12-10-18(11-13-20)9-8-17(21)19(15-18)14-16-6-4-3-5-7-16/h3-7H,2,8-15H2,1H3.
What are the key properties of 2-benzyl-9-ethylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one?
2-benzyl-9-ethylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 350.48 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-ethylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72929649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).