5-methyl-5-(4-methylphenyl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4-dione

C22H25N5O6S — CID 42911148

IUPAC5-methyl-5-(4-methylphenyl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4-dione
SMILESCc1ccc(C2(C)NC(=O)N(CN3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1
InChIInChI=1S/C22H25N5O6S/c1-16-3-5-17(6-4-16)22(2)20(28)26(21(29)23-22)15-24-11-13-25(14-12-24)34(32,33)19-9-7-18(8-10-19)27(30)31/h3-10H,11-15H2,1-2H3,(H,23,29)
InChIKeyYNKGUFQSXIKKPX-UHFFFAOYSA-N
MW487.54 g/mol
LogP1.63
Rot. Bonds6

About 5-methyl-5-(4-methylphenyl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4-dione

5-methyl-5-(4-methylphenyl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4-dione (PubChem CID 42911148) has the molecular formula C22H25N5O6S and a molecular weight of 487.54 g/mol. Its IUPAC name is 5-methyl-5-(4-methylphenyl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-5-(4-methylphenyl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4-dione
PubChem CID42911148
Molecular FormulaC22H25N5O6S
Molecular Weight487.54 g/mol
Exact Mass487.15
IUPAC Name5-methyl-5-(4-methylphenyl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4-dione
SMILESCc1ccc(C2(C)NC(=O)N(CN3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1
InChIInChI=1S/C22H25N5O6S/c1-16-3-5-17(6-4-16)22(2)20(28)26(21(29)23-22)15-24-11-13-25(14-12-24)34(32,33)19-9-7-18(8-10-19)27(30)31/h3-10H,11-15H2,1-2H3,(H,23,29)
InChIKeyYNKGUFQSXIKKPX-UHFFFAOYSA-N
XLogP1.63
TPSA133.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 51.63
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

(5R)-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 31392589
8-methyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2120863
5-methyl-5-(4-methylphenyl)-3-(piperazin-1-ylmethyl)imidazolidine-2,4-dione
CID 82096824
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
(5S)-5-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 26008941
2-[(4R)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 40942613
1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 17301230
(4-nitrophenyl)methyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 7710892
(5S)-3-[2-(1-adamantyl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180129
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648
(5R)-3-[(2-methoxy-5-methylphenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7627670
1-cyclopentyl-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4,5-trione
CID 4858215

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(4-methylphenyl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4-dione?
The IUPAC name of 5-methyl-5-(4-methylphenyl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4-dione (CID 42911148) is 5-methyl-5-(4-methylphenyl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-methyl-5-(4-methylphenyl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-methyl-5-(4-methylphenyl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4-dione is Cc1ccc(C2(C)NC(=O)N(CN3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1.
What is the InChIKey of 5-methyl-5-(4-methylphenyl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4-dione?
The InChIKey is YNKGUFQSXIKKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O6S/c1-16-3-5-17(6-4-16)22(2)20(28)26(21(29)23-22)15-24-11-13-25(14-12-24)34(32,33)19-9-7-18(8-10-19)27(30)31/h3-10H,11-15H2,1-2H3,(H,23,29).
What are the key properties of 5-methyl-5-(4-methylphenyl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4-dione?
5-methyl-5-(4-methylphenyl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4-dione has a molecular weight of 487.54 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(4-methylphenyl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 42911148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).