4-(4-amino-2-bromophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione

C12H14BrN3O4S — CID 66074922

IUPAC4-(4-amino-2-bromophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1S(=O)(=O)c1ccc(N)cc1Br
InChIInChI=1S/C12H14BrN3O4S/c1-12(2)11(18)15-10(17)6-16(12)21(19,20)9-4-3-7(14)5-8(9)13/h3-5H,6,14H2,1-2H3,(H,15,17,18)
InChIKeyJDTYAWKVYKWNGK-UHFFFAOYSA-N
MW376.23 g/mol
LogP0.46
Rot. Bonds2

About 4-(4-amino-2-bromophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione

4-(4-amino-2-bromophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66074922) has the molecular formula C12H14BrN3O4S and a molecular weight of 376.23 g/mol. Its IUPAC name is 4-(4-amino-2-bromophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(4-amino-2-bromophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione
PubChem CID66074922
Molecular FormulaC12H14BrN3O4S
Molecular Weight376.23 g/mol
Exact Mass374.99
IUPAC Name4-(4-amino-2-bromophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1S(=O)(=O)c1ccc(N)cc1Br
InChIInChI=1S/C12H14BrN3O4S/c1-12(2)11(18)15-10(17)6-16(12)21(19,20)9-4-3-7(14)5-8(9)13/h3-5H,6,14H2,1-2H3,(H,15,17,18)
InChIKeyJDTYAWKVYKWNGK-UHFFFAOYSA-N
XLogP0.46
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-4-chlorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione
CID 66076080
4-(2-chlorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione
CID 66073842
4-(4-amino-2-bromophenyl)sulfonylpiperazin-2-one
CID 43255788
4-(4-amino-3-fluorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione
CID 82846168
3,3-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazine-2,6-dione
CID 66075775
3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline
CID 65283466
4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075015
4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-3,3-dimethylpiperazine-2,6-dione
CID 106594670
4-[(2-hydrazinyl-3-pyridinyl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione
CID 66076187
4-[3-(aminomethyl)phenyl]sulfonyl-3,3-dimethylpiperazine-2,6-dione
CID 66076108
3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542810
4-(4-amino-2-methoxyphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
CID 63596125

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-bromophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-(4-amino-2-bromophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione (CID 66074922) is 4-(4-amino-2-bromophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(4-amino-2-bromophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-(4-amino-2-bromophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1S(=O)(=O)c1ccc(N)cc1Br.
What is the InChIKey of 4-(4-amino-2-bromophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is JDTYAWKVYKWNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4S/c1-12(2)11(18)15-10(17)6-16(12)21(19,20)9-4-3-7(14)5-8(9)13/h3-5H,6,14H2,1-2H3,(H,15,17,18).
What are the key properties of 4-(4-amino-2-bromophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione?
4-(4-amino-2-bromophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 376.23 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-bromophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66074922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).