4-(2-amino-4,6-dibromophenyl)sulfonyl-3-ethylpiperazin-2-one

C12H15Br2N3O3S — CID 63602712

IUPAC4-(2-amino-4,6-dibromophenyl)sulfonyl-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1S(=O)(=O)c1c(N)cc(Br)cc1Br
InChIInChI=1S/C12H15Br2N3O3S/c1-2-10-12(18)16-3-4-17(10)21(19,20)11-8(14)5-7(13)6-9(11)15/h5-6,10H,2-4,15H2,1H3,(H,16,18)
InChIKeyAVLKCWXSPFAYOO-UHFFFAOYSA-N
MW441.15 g/mol
LogP1.69
Rot. Bonds3

About 4-(2-amino-4,6-dibromophenyl)sulfonyl-3-ethylpiperazin-2-one

4-(2-amino-4,6-dibromophenyl)sulfonyl-3-ethylpiperazin-2-one (PubChem CID 63602712) has the molecular formula C12H15Br2N3O3S and a molecular weight of 441.15 g/mol. Its IUPAC name is 4-(2-amino-4,6-dibromophenyl)sulfonyl-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-amino-4,6-dibromophenyl)sulfonyl-3-ethylpiperazin-2-one
PubChem CID63602712
Molecular FormulaC12H15Br2N3O3S
Molecular Weight441.15 g/mol
Exact Mass438.92
IUPAC Name4-(2-amino-4,6-dibromophenyl)sulfonyl-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1S(=O)(=O)c1c(N)cc(Br)cc1Br
InChIInChI=1S/C12H15Br2N3O3S/c1-2-10-12(18)16-3-4-17(10)21(19,20)11-8(14)5-7(13)6-9(11)15/h5-6,10H,2-4,15H2,1H3,(H,16,18)
InChIKeyAVLKCWXSPFAYOO-UHFFFAOYSA-N
XLogP1.69
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.15
LogP ≤ 51.69
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-4,6-dibromophenyl)sulfonyl-3-ethylpiperazin-2-one?
The IUPAC name of 4-(2-amino-4,6-dibromophenyl)sulfonyl-3-ethylpiperazin-2-one (CID 63602712) is 4-(2-amino-4,6-dibromophenyl)sulfonyl-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-(2-amino-4,6-dibromophenyl)sulfonyl-3-ethylpiperazin-2-one?
The canonical SMILES for 4-(2-amino-4,6-dibromophenyl)sulfonyl-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1S(=O)(=O)c1c(N)cc(Br)cc1Br.
What is the InChIKey of 4-(2-amino-4,6-dibromophenyl)sulfonyl-3-ethylpiperazin-2-one?
The InChIKey is AVLKCWXSPFAYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2N3O3S/c1-2-10-12(18)16-3-4-17(10)21(19,20)11-8(14)5-7(13)6-9(11)15/h5-6,10H,2-4,15H2,1H3,(H,16,18).
What are the key properties of 4-(2-amino-4,6-dibromophenyl)sulfonyl-3-ethylpiperazin-2-one?
4-(2-amino-4,6-dibromophenyl)sulfonyl-3-ethylpiperazin-2-one has a molecular weight of 441.15 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4,6-dibromophenyl)sulfonyl-3-ethylpiperazin-2-one is sourced from PubChem (CID 63602712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).