1-(4-bromo-2-chlorophenyl)sulfonyl-4-(2-bromoethyl)piperazine

C12H15Br2ClN2O2S — CID 80675496

IUPAC1-(4-bromo-2-chlorophenyl)sulfonyl-4-(2-bromoethyl)piperazine
SMILESO=S(=O)(c1ccc(Br)cc1Cl)N1CCN(CCBr)CC1
InChIInChI=1S/C12H15Br2ClN2O2S/c13-3-4-16-5-7-17(8-6-16)20(18,19)12-2-1-10(14)9-11(12)15/h1-2,9H,3-8H2
InChIKeySPIVZJXTQBUKOB-UHFFFAOYSA-N
MW446.59 g/mol
LogP2.80
Rot. Bonds4

About 1-(4-bromo-2-chlorophenyl)sulfonyl-4-(2-bromoethyl)piperazine

1-(4-bromo-2-chlorophenyl)sulfonyl-4-(2-bromoethyl)piperazine (PubChem CID 80675496) has the molecular formula C12H15Br2ClN2O2S and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)sulfonyl-4-(2-bromoethyl)piperazine.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)sulfonyl-4-(2-bromoethyl)piperazine
PubChem CID80675496
Molecular FormulaC12H15Br2ClN2O2S
Molecular Weight446.59 g/mol
Exact Mass443.89
IUPAC Name1-(4-bromo-2-chlorophenyl)sulfonyl-4-(2-bromoethyl)piperazine
SMILESO=S(=O)(c1ccc(Br)cc1Cl)N1CCN(CCBr)CC1
InChIInChI=1S/C12H15Br2ClN2O2S/c13-3-4-16-5-7-17(8-6-16)20(18,19)12-2-1-10(14)9-11(12)15/h1-2,9H,3-8H2
InChIKeySPIVZJXTQBUKOB-UHFFFAOYSA-N
XLogP2.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-chlorophenyl)sulfonyl-4-ethylpiperazine
CID 7975709
1-(2-bromoethyl)-4-(2,5-dibromophenyl)sulfonylpiperazine
CID 80675604
2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63309889
1-(4-bromo-2-chlorophenyl)sulfonyl-4-propan-2-ylpiperazine
CID 47117988
(3aR,7aS)-2-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 31115509
5-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 30142320
2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 40941996
2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 40941994
1-(4-bromo-2-chlorophenyl)sulfonylazetidin-3-amine
CID 65244581
1-(4-bromo-2-chlorophenyl)sulfonyl-4-tert-butylpiperidine
CID 63420879
3-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 55634422
[1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971923

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)sulfonyl-4-(2-bromoethyl)piperazine?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)sulfonyl-4-(2-bromoethyl)piperazine (CID 80675496) is 1-(4-bromo-2-chlorophenyl)sulfonyl-4-(2-bromoethyl)piperazine.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)sulfonyl-4-(2-bromoethyl)piperazine?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)sulfonyl-4-(2-bromoethyl)piperazine is O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(CCBr)CC1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)sulfonyl-4-(2-bromoethyl)piperazine?
The InChIKey is SPIVZJXTQBUKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2ClN2O2S/c13-3-4-16-5-7-17(8-6-16)20(18,19)12-2-1-10(14)9-11(12)15/h1-2,9H,3-8H2.
What are the key properties of 1-(4-bromo-2-chlorophenyl)sulfonyl-4-(2-bromoethyl)piperazine?
1-(4-bromo-2-chlorophenyl)sulfonyl-4-(2-bromoethyl)piperazine has a molecular weight of 446.59 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)sulfonyl-4-(2-bromoethyl)piperazine is sourced from PubChem (CID 80675496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).