3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

C21H27ClN4O5S — CID 2099570

IUPAC3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H27ClN4O5S/c22-16-5-7-17(8-6-16)32(30,31)25-13-11-24(12-14-25)18(27)15-26-19(28)21(23-20(26)29)9-3-1-2-4-10-21/h5-8H,1-4,9-15H2,(H,23,29)
InChIKeyFTEXUKBBTMVUEE-UHFFFAOYSA-N
MW482.99 g/mol
LogP1.82
Rot. Bonds4

About 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (PubChem CID 2099570) has the molecular formula C21H27ClN4O5S and a molecular weight of 482.99 g/mol. Its IUPAC name is 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
PubChem CID2099570
Molecular FormulaC21H27ClN4O5S
Molecular Weight482.99 g/mol
Exact Mass482.14
IUPAC Name3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H27ClN4O5S/c22-16-5-7-17(8-6-16)32(30,31)25-13-11-24(12-14-25)18(27)15-26-19(28)21(23-20(26)29)9-3-1-2-4-10-21/h5-8H,1-4,9-15H2,(H,23,29)
InChIKeyFTEXUKBBTMVUEE-UHFFFAOYSA-N
XLogP1.82
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 155555878
[1-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
CID 4782733
3-[2-[4-(2,5-Dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 25161811
3-[2-[4-(4-Chlorophenyl)sulfonyl-1-piperazinyl]-2-oxoethyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 2997547
3-[2-[4-(Benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 3954688
3-[4-[4-(Benzenesulfonyl)piperazin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 16304277
3-[2-[4-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 24980054
3-[2-[4-(Benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2529951
3-[2-[4-(2,3-Dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 16289275
3-[2-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 2079217
3-[2-[4-(Benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 2508278
3-[2-[4-(Benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(2-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 3670856

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The IUPAC name of 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (CID 2099570) is 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.
What is the SMILES notation for 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The canonical SMILES for 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is O=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The InChIKey is FTEXUKBBTMVUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O5S/c22-16-5-7-17(8-6-16)32(30,31)25-13-11-24(12-14-25)18(27)15-26-19(28)21(23-20(26)29)9-3-1-2-4-10-21/h5-8H,1-4,9-15H2,(H,23,29).
What are the key properties of 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione has a molecular weight of 482.99 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is sourced from PubChem (CID 2099570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).