1-(4-bromophenyl)sulfonyl-4-ethylpiperazine

C12H17BrN2O2S — CID 798529

IUPAC1-(4-bromophenyl)sulfonyl-4-ethylpiperazine
SMILESCCN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C12H17BrN2O2S/c1-2-14-7-9-15(10-8-14)18(16,17)12-5-3-11(13)4-6-12/h3-6H,2,7-10H2,1H3
InChIKeyLHCALHHNDMVNJO-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.78
Rot. Bonds3

About 1-(4-bromophenyl)sulfonyl-4-ethylpiperazine

1-(4-bromophenyl)sulfonyl-4-ethylpiperazine (PubChem CID 798529) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-4-ethylpiperazine.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-4-ethylpiperazine
PubChem CID798529
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name1-(4-bromophenyl)sulfonyl-4-ethylpiperazine
SMILESCCN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C12H17BrN2O2S/c1-2-14-7-9-15(10-8-14)18(16,17)12-5-3-11(13)4-6-12/h3-6H,2,7-10H2,1H3
InChIKeyLHCALHHNDMVNJO-UHFFFAOYSA-N
XLogP1.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-4-ethylpiperazine?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-4-ethylpiperazine (CID 798529) is 1-(4-bromophenyl)sulfonyl-4-ethylpiperazine.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-4-ethylpiperazine?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-4-ethylpiperazine is CCN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-4-ethylpiperazine?
The InChIKey is LHCALHHNDMVNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-2-14-7-9-15(10-8-14)18(16,17)12-5-3-11(13)4-6-12/h3-6H,2,7-10H2,1H3.
What are the key properties of 1-(4-bromophenyl)sulfonyl-4-ethylpiperazine?
1-(4-bromophenyl)sulfonyl-4-ethylpiperazine has a molecular weight of 333.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-4-ethylpiperazine is sourced from PubChem (CID 798529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).