4-(4-bromo-3-methylphenyl)sulfonyl-3-methylpiperazine-2,6-dione

C12H13BrN2O4S — CID 66063719

IUPAC4-(4-bromo-3-methylphenyl)sulfonyl-3-methylpiperazine-2,6-dione
SMILESCc1cc(S(=O)(=O)N2CC(=O)NC(=O)C2C)ccc1Br
InChIInChI=1S/C12H13BrN2O4S/c1-7-5-9(3-4-10(7)13)20(18,19)15-6-11(16)14-12(17)8(15)2/h3-5,8H,6H2,1-2H3,(H,14,16,17)
InChIKeyPIFHHBJMOKKDGQ-UHFFFAOYSA-N
MW361.22 g/mol
LogP0.79
Rot. Bonds2

About 4-(4-bromo-3-methylphenyl)sulfonyl-3-methylpiperazine-2,6-dione

4-(4-bromo-3-methylphenyl)sulfonyl-3-methylpiperazine-2,6-dione (PubChem CID 66063719) has the molecular formula C12H13BrN2O4S and a molecular weight of 361.22 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenyl)sulfonyl-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenyl)sulfonyl-3-methylpiperazine-2,6-dione
PubChem CID66063719
Molecular FormulaC12H13BrN2O4S
Molecular Weight361.22 g/mol
Exact Mass359.98
IUPAC Name4-(4-bromo-3-methylphenyl)sulfonyl-3-methylpiperazine-2,6-dione
SMILESCc1cc(S(=O)(=O)N2CC(=O)NC(=O)C2C)ccc1Br
InChIInChI=1S/C12H13BrN2O4S/c1-7-5-9(3-4-10(7)13)20(18,19)15-6-11(16)14-12(17)8(15)2/h3-5,8H,6H2,1-2H3,(H,14,16,17)
InChIKeyPIFHHBJMOKKDGQ-UHFFFAOYSA-N
XLogP0.79
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenyl)sulfonyl-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(4-bromo-3-methylphenyl)sulfonyl-3-methylpiperazine-2,6-dione (CID 66063719) is 4-(4-bromo-3-methylphenyl)sulfonyl-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(4-bromo-3-methylphenyl)sulfonyl-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(4-bromo-3-methylphenyl)sulfonyl-3-methylpiperazine-2,6-dione is Cc1cc(S(=O)(=O)N2CC(=O)NC(=O)C2C)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylphenyl)sulfonyl-3-methylpiperazine-2,6-dione?
The InChIKey is PIFHHBJMOKKDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4S/c1-7-5-9(3-4-10(7)13)20(18,19)15-6-11(16)14-12(17)8(15)2/h3-5,8H,6H2,1-2H3,(H,14,16,17).
What are the key properties of 4-(4-bromo-3-methylphenyl)sulfonyl-3-methylpiperazine-2,6-dione?
4-(4-bromo-3-methylphenyl)sulfonyl-3-methylpiperazine-2,6-dione has a molecular weight of 361.22 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenyl)sulfonyl-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66063719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).