3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C20H25N5O7S — CID 25162257

IUPAC3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H25N5O7S/c26-17(14-24-18(27)20(21-19(24)28)7-2-1-3-8-20)22-9-11-23(12-10-22)33(31,32)16-6-4-5-15(13-16)25(29)30/h4-6,13H,1-3,7-12,14H2,(H,21,28)
InChIKeyAXWLSTXWGGXCCS-UHFFFAOYSA-N
MW479.52 g/mol
LogP0.68
Rot. Bonds5

About 3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 25162257) has the molecular formula C20H25N5O7S and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID25162257
Molecular FormulaC20H25N5O7S
Molecular Weight479.52 g/mol
Exact Mass479.15
IUPAC Name3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H25N5O7S/c26-17(14-24-18(27)20(21-19(24)28)7-2-1-3-8-20)22-9-11-23(12-10-22)33(31,32)16-6-4-5-15(13-16)25(29)30/h4-6,13H,1-3,7-12,14H2,(H,21,28)
InChIKeyAXWLSTXWGGXCCS-UHFFFAOYSA-N
XLogP0.68
TPSA150.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(4-sulfamoylphenyl)acetamide
CID 2388085
2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 3430764
Cyclohexanecarboxylic acid [1-(3-nitro-benzenesulfonyl)-piperidin-4-yl]-amide
CID 3218809
2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 3608586
N-[3-(diethylsulfamoyl)phenyl]-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 3899374
2-[4-methyl-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 4042818
(R)-1-(3-nitrophenylsulfonyl)-N-((R,S)-1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide
CID 11849846
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 16321455
2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 16325196
5-Methyl-3-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 24819757
5-Methyl-5-(4-methylphenyl)-3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 42601234
N-[3-(dimethylsulfamoyl)phenyl]-2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 3966275

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 25162257) is 3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is AXWLSTXWGGXCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O7S/c26-17(14-24-18(27)20(21-19(24)28)7-2-1-3-8-20)22-9-11-23(12-10-22)33(31,32)16-6-4-5-15(13-16)25(29)30/h4-6,13H,1-3,7-12,14H2,(H,21,28).
What are the key properties of 3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 479.52 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 25162257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).