1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium

C14H22BrN2O3S+ — CID 4280017

IUPAC1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CC[NH+](CC)CC1
InChIInChI=1S/C14H21BrN2O3S/c1-3-16-7-9-17(10-8-16)21(18,19)14-11-12(15)5-6-13(14)20-4-2/h5-6,11H,3-4,7-10H2,1-2H3/p+1
InChIKeyYVFFKDUCMLLGJI-UHFFFAOYSA-O
MW378.31 g/mol
LogP0.76
Rot. Bonds5

About 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium

1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium (PubChem CID 4280017) has the molecular formula C14H22BrN2O3S+ and a molecular weight of 378.31 g/mol. Its IUPAC name is 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium.

Molecular Properties

Compound Name1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium
PubChem CID4280017
Molecular FormulaC14H22BrN2O3S+
Molecular Weight378.31 g/mol
Exact Mass377.05
IUPAC Name1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CC[NH+](CC)CC1
InChIInChI=1S/C14H21BrN2O3S/c1-3-16-7-9-17(10-8-16)21(18,19)14-11-12(15)5-6-13(14)20-4-2/h5-6,11H,3-4,7-10H2,1-2H3/p+1
InChIKeyYVFFKDUCMLLGJI-UHFFFAOYSA-O
XLogP0.76
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2377022
1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2378712
1-(5-bromo-2-ethoxyphenyl)sulfonylazetidin-3-amine
CID 65245008
1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 1184062
1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperazine
CID 65450331
(3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine
CID 27211044
1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidin-4-amine
CID 79873730
3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060936
[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
CID 17426410
4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 122343998
2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 24556041
1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium
CID 6957242

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium?
The IUPAC name of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium (CID 4280017) is 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium.
What is the SMILES notation for 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium?
The canonical SMILES for 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium is CCOc1ccc(Br)cc1S(=O)(=O)N1CC[NH+](CC)CC1.
What is the InChIKey of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium?
The InChIKey is YVFFKDUCMLLGJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21BrN2O3S/c1-3-16-7-9-17(10-8-16)21(18,19)14-11-12(15)5-6-13(14)20-4-2/h5-6,11H,3-4,7-10H2,1-2H3/p+1.
What are the key properties of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium?
1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium has a molecular weight of 378.31 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium is sourced from PubChem (CID 4280017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).