1-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]pyrrolidine-2,5-dione

C15H18BrN3O4S — CID 2663775

IUPAC1-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C15H18BrN3O4S/c16-12-2-1-3-13(10-12)24(22,23)18-8-6-17(7-9-18)11-19-14(20)4-5-15(19)21/h1-3,10H,4-9,11H2
InChIKeyTZZBQEKZBZCGER-UHFFFAOYSA-N
MW416.30 g/mol
LogP0.86
Rot. Bonds4

About 1-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]pyrrolidine-2,5-dione

1-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 2663775) has the molecular formula C15H18BrN3O4S and a molecular weight of 416.30 g/mol. Its IUPAC name is 1-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]pyrrolidine-2,5-dione
PubChem CID2663775
Molecular FormulaC15H18BrN3O4S
Molecular Weight416.30 g/mol
Exact Mass415.02
IUPAC Name1-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C15H18BrN3O4S/c16-12-2-1-3-13(10-12)24(22,23)18-8-6-17(7-9-18)11-19-14(20)4-5-15(19)21/h1-3,10H,4-9,11H2
InChIKeyTZZBQEKZBZCGER-UHFFFAOYSA-N
XLogP0.86
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 29352331
1-(3-bromophenyl)sulfonyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 46799835
1-benzylsulfonyl-4-(3-bromophenyl)sulfonylpiperazine
CID 26947059
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 27218772
[1-(3-bromophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605305
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-N-tert-butylacetamide
CID 40751750
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 34691733
1-(3-bromophenyl)sulfonyl-4,4-diethylpiperidine
CID 63421307
2-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 43013082
3-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901886
methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 32691258
1-(3-bromophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845024

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]pyrrolidine-2,5-dione (CID 2663775) is 1-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 1-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is TZZBQEKZBZCGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O4S/c16-12-2-1-3-13(10-12)24(22,23)18-8-6-17(7-9-18)11-19-14(20)4-5-15(19)21/h1-3,10H,4-9,11H2.
What are the key properties of 1-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]pyrrolidine-2,5-dione?
1-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 416.30 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2663775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).