1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine

C18H20BrFN2O3S — CID 1184062

IUPAC1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H20BrFN2O3S/c1-2-25-17-8-3-14(19)13-18(17)26(23,24)22-11-9-21(10-12-22)16-6-4-15(20)5-7-16/h3-8,13H,2,9-12H2,1H3
InChIKeyPEPHELWTTYEJRU-UHFFFAOYSA-N
MW443.34 g/mol
LogP3.50
Rot. Bonds5

About 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine

1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine (PubChem CID 1184062) has the molecular formula C18H20BrFN2O3S and a molecular weight of 443.34 g/mol. Its IUPAC name is 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
PubChem CID1184062
Molecular FormulaC18H20BrFN2O3S
Molecular Weight443.34 g/mol
Exact Mass442.04
IUPAC Name1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H20BrFN2O3S/c1-2-25-17-8-3-14(19)13-18(17)26(23,24)22-11-9-21(10-12-22)16-6-4-15(20)5-7-16/h3-8,13H,2,9-12H2,1H3
InChIKeyPEPHELWTTYEJRU-UHFFFAOYSA-N
XLogP3.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2377022
1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium
CID 4280017
3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060936
1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 1294502
2-ethoxy-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 171134179
4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 122343998
1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2378712
1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperazine
CID 65450331
1-(5-bromo-2-ethoxyphenyl)sulfonylazetidin-3-amine
CID 65245008
4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
CID 90517145
1-(4-bromo-2,5-dimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 1184061
1-(3-chloro-4-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine
CID 1289904

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine (CID 1184062) is 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine is CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The InChIKey is PEPHELWTTYEJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2O3S/c1-2-25-17-8-3-14(19)13-18(17)26(23,24)22-11-9-21(10-12-22)16-6-4-15(20)5-7-16/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine has a molecular weight of 443.34 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 1184062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).