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

C17H25N4O4S+ — CID 2672035

IUPAC5,5-dimethyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CN3C(=O)NC(C)(C)C3=O)CC2)cc1
InChIInChI=1S/C17H24N4O4S/c1-13-4-6-14(7-5-13)26(24,25)20-10-8-19(9-11-20)12-21-15(22)17(2,3)18-16(21)23/h4-7H,8-12H2,1-3H3,(H,18,23)/p+1
InChIKeyDUIZAGWOQJSVJB-UHFFFAOYSA-O
MW381.48 g/mol
LogP-0.83
Rot. Bonds4

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

5,5-dimethyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione (PubChem CID 2672035) has the molecular formula C17H25N4O4S+ and a molecular weight of 381.48 g/mol. Its IUPAC name is 5,5-dimethyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione
PubChem CID2672035
Molecular FormulaC17H25N4O4S+
Molecular Weight381.48 g/mol
Exact Mass381.16
IUPAC Name5,5-dimethyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CN3C(=O)NC(C)(C)C3=O)CC2)cc1
InChIInChI=1S/C17H24N4O4S/c1-13-4-6-14(7-5-13)26(24,25)20-10-8-19(9-11-20)12-21-15(22)17(2,3)18-16(21)23/h4-7H,8-12H2,1-3H3,(H,18,23)/p+1
InChIKeyDUIZAGWOQJSVJB-UHFFFAOYSA-O
XLogP-0.83
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione with MolForge

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Related Compounds

(5S)-3-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 9235330
(5S)-5-cyclopropyl-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 9451238
8-methyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2120863
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
1-(4-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium
CID 8744789
1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 4755596
1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
CID 4743157
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
5-methyl-5-(4-methylphenyl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4-dione
CID 42911148
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 6944872

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione?
The IUPAC name of 5,5-dimethyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione (CID 2672035) is 5,5-dimethyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5,5-dimethyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione is Cc1ccc(S(=O)(=O)N2CC[NH+](CN3C(=O)NC(C)(C)C3=O)CC2)cc1.
What is the InChIKey of 5,5-dimethyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione?
The InChIKey is DUIZAGWOQJSVJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N4O4S/c1-13-4-6-14(7-5-13)26(24,25)20-10-8-19(9-11-20)12-21-15(22)17(2,3)18-16(21)23/h4-7H,8-12H2,1-3H3,(H,18,23)/p+1.
What are the key properties of 5,5-dimethyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione?
5,5-dimethyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione has a molecular weight of 381.48 g/mol, XLogP of -0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 2672035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).