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

C11H12BrN3O4S — CID 66063444

IUPAC4-(4-amino-3-bromophenyl)sulfonyl-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1S(=O)(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C11H12BrN3O4S/c1-6-11(17)14-10(16)5-15(6)20(18,19)7-2-3-9(13)8(12)4-7/h2-4,6H,5,13H2,1H3,(H,14,16,17)
InChIKeyXWAGLAZAXRFZBF-UHFFFAOYSA-N
MW362.21 g/mol
LogP0.07
Rot. Bonds2

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

4-(4-amino-3-bromophenyl)sulfonyl-3-methylpiperazine-2,6-dione (PubChem CID 66063444) has the molecular formula C11H12BrN3O4S and a molecular weight of 362.21 g/mol. Its IUPAC name is 4-(4-amino-3-bromophenyl)sulfonyl-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(4-amino-3-bromophenyl)sulfonyl-3-methylpiperazine-2,6-dione
PubChem CID66063444
Molecular FormulaC11H12BrN3O4S
Molecular Weight362.21 g/mol
Exact Mass360.97
IUPAC Name4-(4-amino-3-bromophenyl)sulfonyl-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1S(=O)(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C11H12BrN3O4S/c1-6-11(17)14-10(16)5-15(6)20(18,19)7-2-3-9(13)8(12)4-7/h2-4,6H,5,13H2,1H3,(H,14,16,17)
InChIKeyXWAGLAZAXRFZBF-UHFFFAOYSA-N
XLogP0.07
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 50.07
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-(4-amino-3-chlorophenyl)sulfonyl-3-methylpiperazine-2,6-dione
CID 115330200
4-(3-bromo-4-chlorophenyl)sulfonyl-3-methylpiperazine-2,6-dione
CID 106606445
4-(4-bromo-3-methylphenyl)sulfonyl-3-methylpiperazine-2,6-dione
CID 66063719
4-(benzenesulfonyl)-3-methylpiperazine-2,6-dione
CID 66062559
4-[4-(2-aminoethyl)phenyl]sulfonyl-3-methylpiperazine-2,6-dione
CID 66075834
4-(2,3-dihydro-1H-indol-5-ylsulfonyl)-3-methylpiperazine-2,6-dione
CID 66075640
4-(2-amino-4-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione
CID 66061497
4-[(2-chloro-4-pyridinyl)sulfonyl]-3-methylpiperazine-2,6-dione
CID 66063132
4-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione
CID 103051721
4-[[6-(ethylamino)-3-pyridinyl]sulfonyl]-3-methylpiperazine-2,6-dione
CID 66074501
1-(4-amino-3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194265
4-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione
CID 66063341

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-bromophenyl)sulfonyl-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(4-amino-3-bromophenyl)sulfonyl-3-methylpiperazine-2,6-dione (CID 66063444) is 4-(4-amino-3-bromophenyl)sulfonyl-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(4-amino-3-bromophenyl)sulfonyl-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(4-amino-3-bromophenyl)sulfonyl-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1S(=O)(=O)c1ccc(N)c(Br)c1.
What is the InChIKey of 4-(4-amino-3-bromophenyl)sulfonyl-3-methylpiperazine-2,6-dione?
The InChIKey is XWAGLAZAXRFZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O4S/c1-6-11(17)14-10(16)5-15(6)20(18,19)7-2-3-9(13)8(12)4-7/h2-4,6H,5,13H2,1H3,(H,14,16,17).
What are the key properties of 4-(4-amino-3-bromophenyl)sulfonyl-3-methylpiperazine-2,6-dione?
4-(4-amino-3-bromophenyl)sulfonyl-3-methylpiperazine-2,6-dione has a molecular weight of 362.21 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-bromophenyl)sulfonyl-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66063444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).