2-(2,4-dichlorophenoxy)-1-(7-ethenylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)ethanone

C17H20Cl2N2O4S — CID 123737817

IUPAC2-(2,4-dichlorophenoxy)-1-(7-ethenylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)ethanone
SMILESC=CS(=O)(=O)N1CCC2(CC1)CN(C(=O)COc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C17H20Cl2N2O4S/c1-2-26(23,24)21-7-5-17(6-8-21)11-20(12-17)16(22)10-25-15-4-3-13(18)9-14(15)19/h2-4,9H,1,5-8,10-12H2
InChIKeyLAUUYQRUYBUQGF-UHFFFAOYSA-N
MW419.33 g/mol
LogP2.77
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-1-(7-ethenylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)ethanone

2-(2,4-dichlorophenoxy)-1-(7-ethenylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)ethanone (PubChem CID 123737817) has the molecular formula C17H20Cl2N2O4S and a molecular weight of 419.33 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-(7-ethenylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-(7-ethenylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)ethanone
PubChem CID123737817
Molecular FormulaC17H20Cl2N2O4S
Molecular Weight419.33 g/mol
Exact Mass418.05
IUPAC Name2-(2,4-dichlorophenoxy)-1-(7-ethenylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)ethanone
SMILESC=CS(=O)(=O)N1CCC2(CC1)CN(C(=O)COc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C17H20Cl2N2O4S/c1-2-26(23,24)21-7-5-17(6-8-21)11-20(12-17)16(22)10-25-15-4-3-13(18)9-14(15)19/h2-4,9H,1,5-8,10-12H2
InChIKeyLAUUYQRUYBUQGF-UHFFFAOYSA-N
XLogP2.77
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichlorophenoxy)-1-(7-ethenylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone
CID 123501873
2-(2,4-dichlorophenoxy)-1-(8-ethenylsulfonyl-2-azaspiro[4.5]decan-2-yl)ethanone
CID 154621465
1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one
CID 170069657
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 71819731
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 108533425
2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95750016
1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 166893420
1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 155952715
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110817700
2-(2,4-dichlorophenoxy)-1-(4-ethylpiperazin-4-ium-1-yl)ethanone
CID 6964209
ethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 108568978

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-(7-ethenylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-(7-ethenylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)ethanone (CID 123737817) is 2-(2,4-dichlorophenoxy)-1-(7-ethenylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-(7-ethenylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-(7-ethenylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)ethanone is C=CS(=O)(=O)N1CCC2(CC1)CN(C(=O)COc1ccc(Cl)cc1Cl)C2.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-(7-ethenylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)ethanone?
The InChIKey is LAUUYQRUYBUQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O4S/c1-2-26(23,24)21-7-5-17(6-8-21)11-20(12-17)16(22)10-25-15-4-3-13(18)9-14(15)19/h2-4,9H,1,5-8,10-12H2.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-(7-ethenylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)ethanone?
2-(2,4-dichlorophenoxy)-1-(7-ethenylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)ethanone has a molecular weight of 419.33 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-(7-ethenylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)ethanone is sourced from PubChem (CID 123737817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).