4-acetyl-1-(3-bromophenyl)sulfonylpiperazine-2-carboxylic acid

C13H15BrN2O5S — CID 91321253

IUPAC4-acetyl-1-(3-bromophenyl)sulfonylpiperazine-2-carboxylic acid
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)C(C(=O)O)C1
InChIInChI=1S/C13H15BrN2O5S/c1-9(17)15-5-6-16(12(8-15)13(18)19)22(20,21)11-4-2-3-10(14)7-11/h2-4,7,12H,5-6,8H2,1H3,(H,18,19)
InChIKeySRFCKTKDQKPUGL-UHFFFAOYSA-N
MW391.24 g/mol
LogP0.76
Rot. Bonds3

About 4-acetyl-1-(3-bromophenyl)sulfonylpiperazine-2-carboxylic acid

4-acetyl-1-(3-bromophenyl)sulfonylpiperazine-2-carboxylic acid (PubChem CID 91321253) has the molecular formula C13H15BrN2O5S and a molecular weight of 391.24 g/mol. Its IUPAC name is 4-acetyl-1-(3-bromophenyl)sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-(3-bromophenyl)sulfonylpiperazine-2-carboxylic acid
PubChem CID91321253
Molecular FormulaC13H15BrN2O5S
Molecular Weight391.24 g/mol
Exact Mass389.99
IUPAC Name4-acetyl-1-(3-bromophenyl)sulfonylpiperazine-2-carboxylic acid
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)C(C(=O)O)C1
InChIInChI=1S/C13H15BrN2O5S/c1-9(17)15-5-6-16(12(8-15)13(18)19)22(20,21)11-4-2-3-10(14)7-11/h2-4,7,12H,5-6,8H2,1H3,(H,18,19)
InChIKeySRFCKTKDQKPUGL-UHFFFAOYSA-N
XLogP0.76
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(3-bromophenyl)sulfonylpiperazine-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-(3-bromophenyl)sulfonylpiperazine-2-carboxylic acid (CID 91321253) is 4-acetyl-1-(3-bromophenyl)sulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-(3-bromophenyl)sulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-(3-bromophenyl)sulfonylpiperazine-2-carboxylic acid is CC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)C(C(=O)O)C1.
What is the InChIKey of 4-acetyl-1-(3-bromophenyl)sulfonylpiperazine-2-carboxylic acid?
The InChIKey is SRFCKTKDQKPUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5S/c1-9(17)15-5-6-16(12(8-15)13(18)19)22(20,21)11-4-2-3-10(14)7-11/h2-4,7,12H,5-6,8H2,1H3,(H,18,19).
What are the key properties of 4-acetyl-1-(3-bromophenyl)sulfonylpiperazine-2-carboxylic acid?
4-acetyl-1-(3-bromophenyl)sulfonylpiperazine-2-carboxylic acid has a molecular weight of 391.24 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(3-bromophenyl)sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 91321253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).