1-(4-bromo-2-fluorophenyl)sulfonylpiperazine-2-carboxylic acid

C11H12BrFN2O4S — CID 116527916

IUPAC1-(4-bromo-2-fluorophenyl)sulfonylpiperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H12BrFN2O4S/c12-7-1-2-10(8(13)5-7)20(18,19)15-4-3-14-6-9(15)11(16)17/h1-2,5,9,14H,3-4,6H2,(H,16,17)
InChIKeyZORZOPZWZKTGLM-UHFFFAOYSA-N
MW367.20 g/mol
LogP0.64
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)sulfonylpiperazine-2-carboxylic acid

1-(4-bromo-2-fluorophenyl)sulfonylpiperazine-2-carboxylic acid (PubChem CID 116527916) has the molecular formula C11H12BrFN2O4S and a molecular weight of 367.20 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)sulfonylpiperazine-2-carboxylic acid
PubChem CID116527916
Molecular FormulaC11H12BrFN2O4S
Molecular Weight367.20 g/mol
Exact Mass365.97
IUPAC Name1-(4-bromo-2-fluorophenyl)sulfonylpiperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H12BrFN2O4S/c12-7-1-2-10(8(13)5-7)20(18,19)15-4-3-14-6-9(15)11(16)17/h1-2,5,9,14H,3-4,6H2,(H,16,17)
InChIKeyZORZOPZWZKTGLM-UHFFFAOYSA-N
XLogP0.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422145
1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43084223
(2R)-1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 79034860
1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid
CID 64559200
5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 116527932
(2S)-1-thiophen-2-ylsulfonylpiperazine-2-carboxylic acid
CID 95862723
1-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpiperazine
CID 62672963
(2S)-1-(2,4-dibromophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717119
1-(6-methylpyridazin-3-yl)sulfonylpiperazine-2-carboxylic acid;hydrochloride
CID 71638752
(2R)-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylic acid
CID 161339036
1-(4-bromo-2-fluorophenyl)sulfonyl-2,5-dimethylpiperazine;hydrochloride
CID 120712878
(3S)-1-(4-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713063

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)sulfonylpiperazine-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)sulfonylpiperazine-2-carboxylic acid (CID 116527916) is 1-(4-bromo-2-fluorophenyl)sulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)sulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)sulfonylpiperazine-2-carboxylic acid is O=C(O)C1CNCCN1S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)sulfonylpiperazine-2-carboxylic acid?
The InChIKey is ZORZOPZWZKTGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O4S/c12-7-1-2-10(8(13)5-7)20(18,19)15-4-3-14-6-9(15)11(16)17/h1-2,5,9,14H,3-4,6H2,(H,16,17).
What are the key properties of 1-(4-bromo-2-fluorophenyl)sulfonylpiperazine-2-carboxylic acid?
1-(4-bromo-2-fluorophenyl)sulfonylpiperazine-2-carboxylic acid has a molecular weight of 367.20 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 116527916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).