4-(2-amino-5-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one

C11H13BrFN3O3S — CID 106491775

IUPAC4-(2-amino-5-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1S(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C11H13BrFN3O3S/c1-6-11(17)15-2-3-16(6)20(18,19)10-4-7(12)8(13)5-9(10)14/h4-6H,2-3,14H2,1H3,(H,15,17)
InChIKeyMLBLPAKAPHNSEE-UHFFFAOYSA-N
MW366.21 g/mol
LogP0.68
Rot. Bonds2

About 4-(2-amino-5-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one

4-(2-amino-5-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one (PubChem CID 106491775) has the molecular formula C11H13BrFN3O3S and a molecular weight of 366.21 g/mol. Its IUPAC name is 4-(2-amino-5-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-amino-5-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one
PubChem CID106491775
Molecular FormulaC11H13BrFN3O3S
Molecular Weight366.21 g/mol
Exact Mass364.98
IUPAC Name4-(2-amino-5-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1S(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C11H13BrFN3O3S/c1-6-11(17)15-2-3-16(6)20(18,19)10-4-7(12)8(13)5-9(10)14/h4-6H,2-3,14H2,1H3,(H,15,17)
InChIKeyMLBLPAKAPHNSEE-UHFFFAOYSA-N
XLogP0.68
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one?
The IUPAC name of 4-(2-amino-5-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one (CID 106491775) is 4-(2-amino-5-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(2-amino-5-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one?
The canonical SMILES for 4-(2-amino-5-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one is CC1C(=O)NCCN1S(=O)(=O)c1cc(Br)c(F)cc1N.
What is the InChIKey of 4-(2-amino-5-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one?
The InChIKey is MLBLPAKAPHNSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN3O3S/c1-6-11(17)15-2-3-16(6)20(18,19)10-4-7(12)8(13)5-9(10)14/h4-6H,2-3,14H2,1H3,(H,15,17).
What are the key properties of 4-(2-amino-5-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one?
4-(2-amino-5-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one has a molecular weight of 366.21 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one is sourced from PubChem (CID 106491775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).