1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]indole-2,3-dione

C21H24N3O4S+ — CID 7911270

IUPAC1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]indole-2,3-dione
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CN3C(=O)C(=O)c4ccccc43)CC2)cc1C
InChIInChI=1S/C21H23N3O4S/c1-15-7-8-17(13-16(15)2)29(27,28)23-11-9-22(10-12-23)14-24-19-6-4-3-5-18(19)20(25)21(24)26/h3-8,13H,9-12,14H2,1-2H3/p+1
InChIKeyOKJGFIJYNZPSNJ-UHFFFAOYSA-O
MW414.51 g/mol
LogP0.38
Rot. Bonds4

About 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]indole-2,3-dione

1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]indole-2,3-dione (PubChem CID 7911270) has the molecular formula C21H24N3O4S+ and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]indole-2,3-dione
PubChem CID7911270
Molecular FormulaC21H24N3O4S+
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]indole-2,3-dione
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CN3C(=O)C(=O)c4ccccc43)CC2)cc1C
InChIInChI=1S/C21H23N3O4S/c1-15-7-8-17(13-16(15)2)29(27,28)23-11-9-22(10-12-23)14-24-19-6-4-3-5-18(19)20(25)21(24)26/h3-8,13H,9-12,14H2,1-2H3/p+1
InChIKeyOKJGFIJYNZPSNJ-UHFFFAOYSA-O
XLogP0.38
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,3-dioxoindol-1-yl)methyl]piperazin-4-ium-1-carbaldehyde
CID 5164307
1-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium
CID 8691169
1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium
CID 4558812
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
1-(3,4-dimethylphenyl)sulfonyl-4-(2-propan-2-ylphenyl)piperazine
CID 113076142
1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]naphthalen-2-ol
CID 4144611
4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine
CID 80673573
4-(3,4-dimethylphenyl)sulfonylpiperazin-1-amine
CID 82305650
1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799629
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
CID 8758149
1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione
CID 9319325
1-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]pyrrolidine-2,5-dione
CID 113083123

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]indole-2,3-dione?
The IUPAC name of 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]indole-2,3-dione (CID 7911270) is 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]indole-2,3-dione?
The canonical SMILES for 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]indole-2,3-dione is Cc1ccc(S(=O)(=O)N2CC[NH+](CN3C(=O)C(=O)c4ccccc43)CC2)cc1C.
What is the InChIKey of 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]indole-2,3-dione?
The InChIKey is OKJGFIJYNZPSNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N3O4S/c1-15-7-8-17(13-16(15)2)29(27,28)23-11-9-22(10-12-23)14-24-19-6-4-3-5-18(19)20(25)21(24)26/h3-8,13H,9-12,14H2,1-2H3/p+1.
What are the key properties of 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]indole-2,3-dione?
1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]indole-2,3-dione has a molecular weight of 414.51 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 7911270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).