4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-sulfonamide

C11H15BrFN3O2S — CID 47059683

IUPAC4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-sulfonamide
SMILESNS(=O)(=O)N1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C11H15BrFN3O2S/c12-10-7-9(1-2-11(10)13)8-15-3-5-16(6-4-15)19(14,17)18/h1-2,7H,3-6,8H2,(H2,14,17,18)
InChIKeyXIIJPIXPVZPKOU-UHFFFAOYSA-N
MW352.23 g/mol
LogP0.91
Rot. Bonds3

About 4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-sulfonamide

4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-sulfonamide (PubChem CID 47059683) has the molecular formula C11H15BrFN3O2S and a molecular weight of 352.23 g/mol. Its IUPAC name is 4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-sulfonamide
PubChem CID47059683
Molecular FormulaC11H15BrFN3O2S
Molecular Weight352.23 g/mol
Exact Mass351.01
IUPAC Name4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-sulfonamide
SMILESNS(=O)(=O)N1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C11H15BrFN3O2S/c12-10-7-9(1-2-11(10)13)8-15-3-5-16(6-4-15)19(14,17)18/h1-2,7H,3-6,8H2,(H2,14,17,18)
InChIKeyXIIJPIXPVZPKOU-UHFFFAOYSA-N
XLogP0.91
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-Bromobenzyl)piperazine
CID 876852
1-Benzyl-4-[(3-bromophenyl)methylsulfonyl]piperazine
CID 71699057
1-(3-Bromo-4-fluorobenzyl)-4-methylpiperazine
CID 765192
N'-[(3-bromo-5-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine
CID 103102139
N'-[(5-bromo-2-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine
CID 103874872
N'-[(3-bromo-2,6-difluorophenyl)methyl]-N'-ethylethane-1,2-diamine
CID 106264335
N'-[(3-bromo-2-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine
CID 107951116
1-(3-Bromobenzyl)-4-methylpiperazine
CID 765903
N-(3-bromo-4-fluorobenzyl)-N,1-dimethyl-4-piperidinamine
CID 2838199
1-(4-Bromo-2-fluorobenzyl)piperazine
CID 2782804
1-[(2-Bromo-4-fluorophenyl)methyl]-4-methylsulfonylpiperazine
CID 30270179
1-[4-[(2-Bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylazepane
CID 30412196

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-sulfonamide?
The IUPAC name of 4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-sulfonamide (CID 47059683) is 4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-sulfonamide.
What is the SMILES notation for 4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-sulfonamide?
The canonical SMILES for 4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-sulfonamide is NS(=O)(=O)N1CCN(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-sulfonamide?
The InChIKey is XIIJPIXPVZPKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFN3O2S/c12-10-7-9(1-2-11(10)13)8-15-3-5-16(6-4-15)19(14,17)18/h1-2,7H,3-6,8H2,(H2,14,17,18).
What are the key properties of 4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-sulfonamide?
4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-sulfonamide has a molecular weight of 352.23 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-sulfonamide is sourced from PubChem (CID 47059683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).