2-(2,3-difluorophenyl)-1-[2-(methoxymethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]ethanone

C19H26F2N2O4S — CID 131680233

IUPAC2-(2,3-difluorophenyl)-1-[2-(methoxymethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]ethanone
SMILESCOCC1CCC2(CCN(C(=O)Cc3cccc(F)c3F)CC2)N1S(C)(=O)=O
InChIInChI=1S/C19H26F2N2O4S/c1-27-13-15-6-7-19(23(15)28(2,25)26)8-10-22(11-9-19)17(24)12-14-4-3-5-16(20)18(14)21/h3-5,15H,6-13H2,1-2H3
InChIKeyGRTWVKULEUEZEI-UHFFFAOYSA-N
MW416.49 g/mol
LogP1.94
Rot. Bonds5

About 2-(2,3-difluorophenyl)-1-[2-(methoxymethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]ethanone

2-(2,3-difluorophenyl)-1-[2-(methoxymethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]ethanone (PubChem CID 131680233) has the molecular formula C19H26F2N2O4S and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-1-[2-(methoxymethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-1-[2-(methoxymethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]ethanone
PubChem CID131680233
Molecular FormulaC19H26F2N2O4S
Molecular Weight416.49 g/mol
Exact Mass416.16
IUPAC Name2-(2,3-difluorophenyl)-1-[2-(methoxymethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]ethanone
SMILESCOCC1CCC2(CCN(C(=O)Cc3cccc(F)c3F)CC2)N1S(C)(=O)=O
InChIInChI=1S/C19H26F2N2O4S/c1-27-13-15-6-7-19(23(15)28(2,25)26)8-10-22(11-9-19)17(24)12-14-4-3-5-16(20)18(14)21/h3-5,15H,6-13H2,1-2H3
InChIKeyGRTWVKULEUEZEI-UHFFFAOYSA-N
XLogP1.94
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(methoxymethyl)-1-methylsulfonyl-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane
CID 97476438
1-[2-(2,3-difluorophenyl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 120528129
[2-(methoxymethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(5-methylthiadiazol-4-yl)methanone
CID 131679633
(2S)-2-(methoxymethyl)-1-methylsulfonyl-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane
CID 97474957
1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
CID 97475946
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 120805703
2-(2,3-difluorophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402946
1-[(2S)-1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-2-(furan-2-yl)ethanone
CID 97477211
2-(2,3-difluorophenyl)-1-[4-(2-methylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone
CID 137344531
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 81469146
2-(2,3-difluorophenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115874892
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride
CID 119934481

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-1-[2-(methoxymethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]ethanone?
The IUPAC name of 2-(2,3-difluorophenyl)-1-[2-(methoxymethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]ethanone (CID 131680233) is 2-(2,3-difluorophenyl)-1-[2-(methoxymethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]ethanone.
What is the SMILES notation for 2-(2,3-difluorophenyl)-1-[2-(methoxymethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]ethanone?
The canonical SMILES for 2-(2,3-difluorophenyl)-1-[2-(methoxymethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]ethanone is COCC1CCC2(CCN(C(=O)Cc3cccc(F)c3F)CC2)N1S(C)(=O)=O.
What is the InChIKey of 2-(2,3-difluorophenyl)-1-[2-(methoxymethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]ethanone?
The InChIKey is GRTWVKULEUEZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N2O4S/c1-27-13-15-6-7-19(23(15)28(2,25)26)8-10-22(11-9-19)17(24)12-14-4-3-5-16(20)18(14)21/h3-5,15H,6-13H2,1-2H3.
What are the key properties of 2-(2,3-difluorophenyl)-1-[2-(methoxymethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]ethanone?
2-(2,3-difluorophenyl)-1-[2-(methoxymethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]ethanone has a molecular weight of 416.49 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-1-[2-(methoxymethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]ethanone is sourced from PubChem (CID 131680233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).