1-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione

C19H27N4O5S+ — CID 9238771

IUPAC1-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
SMILESCCCN1C(=O)C(=O)N(C[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)C1=O
InChIInChI=1S/C19H26N4O5S/c1-4-7-22-17(24)18(25)23(19(22)26)13-20-8-10-21(11-9-20)29(27,28)16-6-5-14(2)12-15(16)3/h5-6,12H,4,7-11,13H2,1-3H3/p+1
InChIKeyYHIPQDALGRGAPG-UHFFFAOYSA-O
MW423.52 g/mol
LogP-0.65
Rot. Bonds6

About 1-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione

1-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione (PubChem CID 9238771) has the molecular formula C19H27N4O5S+ and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
PubChem CID9238771
Molecular FormulaC19H27N4O5S+
Molecular Weight423.52 g/mol
Exact Mass423.17
IUPAC Name1-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
SMILESCCCN1C(=O)C(=O)N(C[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)C1=O
InChIInChI=1S/C19H26N4O5S/c1-4-7-22-17(24)18(25)23(19(22)26)13-20-8-10-21(11-9-20)29(27,28)16-6-5-14(2)12-15(16)3/h5-6,12H,4,7-11,13H2,1-3H3/p+1
InChIKeyYHIPQDALGRGAPG-UHFFFAOYSA-O
XLogP-0.65
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799630
N-[[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990508
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721448
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1-oxide
CID 110721585
4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide
CID 56806267
(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8730579
1-(2,4-dimethylphenyl)sulfonyl-3-ethylpiperidin-4-amine
CID 81458322
1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 18097099
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705351
1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 52526261
1-(2-ethyl-4-methylphenyl)sulfonylaziridine
CID 175060247

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione (CID 9238771) is 1-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione is CCCN1C(=O)C(=O)N(C[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)C1=O.
What is the InChIKey of 1-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione?
The InChIKey is YHIPQDALGRGAPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N4O5S/c1-4-7-22-17(24)18(25)23(19(22)26)13-20-8-10-21(11-9-20)29(27,28)16-6-5-14(2)12-15(16)3/h5-6,12H,4,7-11,13H2,1-3H3/p+1.
What are the key properties of 1-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione?
1-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione has a molecular weight of 423.52 g/mol, XLogP of -0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione is sourced from PubChem (CID 9238771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).