1-(4-bromophenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine

C13H19BrN2O4S2 — CID 78787612

IUPAC1-(4-bromophenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine
SMILESCS(=O)(=O)CCN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H19BrN2O4S2/c1-21(17,18)11-10-15-6-8-16(9-7-15)22(19,20)13-4-2-12(14)3-5-13/h2-5H,6-11H2,1H3
InChIKeyJVQOTVGEYPGKJU-UHFFFAOYSA-N
MW411.34 g/mol
LogP0.80
Rot. Bonds5

About 1-(4-bromophenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine

1-(4-bromophenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine (PubChem CID 78787612) has the molecular formula C13H19BrN2O4S2 and a molecular weight of 411.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine
PubChem CID78787612
Molecular FormulaC13H19BrN2O4S2
Molecular Weight411.34 g/mol
Exact Mass410.00
IUPAC Name1-(4-bromophenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine
SMILESCS(=O)(=O)CCN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H19BrN2O4S2/c1-21(17,18)11-10-15-6-8-16(9-7-15)22(19,20)13-4-2-12(14)3-5-13/h2-5H,6-11H2,1H3
InChIKeyJVQOTVGEYPGKJU-UHFFFAOYSA-N
XLogP0.80
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine
CID 167780338
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-amine;hydrochloride
CID 120847332
1-(4-bromophenyl)sulfonyl-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine
CID 90561896
[1-(4-bromophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605295
1-(2-methylsulfonylethyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 95753283
1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 31380445
1-(2,5-dimethylphenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine
CID 95753287
1-(4-bromophenyl)sulfonyl-4-(furan-2-ylmethyl)piperazine
CID 6466955
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 24525788
N-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1342008
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-butan-2-ylacetamide
CID 46572120

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine (CID 78787612) is 1-(4-bromophenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine is CS(=O)(=O)CCN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine?
The InChIKey is JVQOTVGEYPGKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4S2/c1-21(17,18)11-10-15-6-8-16(9-7-15)22(19,20)13-4-2-12(14)3-5-13/h2-5H,6-11H2,1H3.
What are the key properties of 1-(4-bromophenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine?
1-(4-bromophenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine has a molecular weight of 411.34 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine is sourced from PubChem (CID 78787612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).