4-(2-amino-5-bromophenyl)sulfonylpiperazin-2-one

C10H12BrN3O3S — CID 54888933

IUPAC4-(2-amino-5-bromophenyl)sulfonylpiperazin-2-one
SMILESNc1ccc(Br)cc1S(=O)(=O)N1CCNC(=O)C1
InChIInChI=1S/C10H12BrN3O3S/c11-7-1-2-8(12)9(5-7)18(16,17)14-4-3-13-10(15)6-14/h1-2,5H,3-4,6,12H2,(H,13,15)
InChIKeyIPEDXOSYPWNFMB-UHFFFAOYSA-N
MW334.20 g/mol
LogP0.15
Rot. Bonds2

About 4-(2-amino-5-bromophenyl)sulfonylpiperazin-2-one

4-(2-amino-5-bromophenyl)sulfonylpiperazin-2-one (PubChem CID 54888933) has the molecular formula C10H12BrN3O3S and a molecular weight of 334.20 g/mol. Its IUPAC name is 4-(2-amino-5-bromophenyl)sulfonylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-amino-5-bromophenyl)sulfonylpiperazin-2-one
PubChem CID54888933
Molecular FormulaC10H12BrN3O3S
Molecular Weight334.20 g/mol
Exact Mass332.98
IUPAC Name4-(2-amino-5-bromophenyl)sulfonylpiperazin-2-one
SMILESNc1ccc(Br)cc1S(=O)(=O)N1CCNC(=O)C1
InChIInChI=1S/C10H12BrN3O3S/c11-7-1-2-8(12)9(5-7)18(16,17)14-4-3-13-10(15)6-14/h1-2,5H,3-4,6,12H2,(H,13,15)
InChIKeyIPEDXOSYPWNFMB-UHFFFAOYSA-N
XLogP0.15
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 50.15
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-bromophenyl)sulfonylpiperazin-2-one?
The IUPAC name of 4-(2-amino-5-bromophenyl)sulfonylpiperazin-2-one (CID 54888933) is 4-(2-amino-5-bromophenyl)sulfonylpiperazin-2-one.
What is the SMILES notation for 4-(2-amino-5-bromophenyl)sulfonylpiperazin-2-one?
The canonical SMILES for 4-(2-amino-5-bromophenyl)sulfonylpiperazin-2-one is Nc1ccc(Br)cc1S(=O)(=O)N1CCNC(=O)C1.
What is the InChIKey of 4-(2-amino-5-bromophenyl)sulfonylpiperazin-2-one?
The InChIKey is IPEDXOSYPWNFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O3S/c11-7-1-2-8(12)9(5-7)18(16,17)14-4-3-13-10(15)6-14/h1-2,5H,3-4,6,12H2,(H,13,15).
What are the key properties of 4-(2-amino-5-bromophenyl)sulfonylpiperazin-2-one?
4-(2-amino-5-bromophenyl)sulfonylpiperazin-2-one has a molecular weight of 334.20 g/mol, XLogP of 0.15, 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-bromophenyl)sulfonylpiperazin-2-one is sourced from PubChem (CID 54888933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).