2-(4-bromophenyl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone

C14H19BrN2OS — CID 39075000

IUPAC2-(4-bromophenyl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(C(=O)CSc2ccc(Br)cc2)CC1
InChIInChI=1S/C14H19BrN2OS/c1-2-16-7-9-17(10-8-16)14(18)11-19-13-5-3-12(15)4-6-13/h3-6H,2,7-11H2,1H3
InChIKeyAILOEDGTNSTTED-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.71
Rot. Bonds4

About 2-(4-bromophenyl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone

2-(4-bromophenyl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone (PubChem CID 39075000) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
PubChem CID39075000
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name2-(4-bromophenyl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(C(=O)CSc2ccc(Br)cc2)CC1
InChIInChI=1S/C14H19BrN2OS/c1-2-16-7-9-17(10-8-16)14(18)11-19-13-5-3-12(15)4-6-13/h3-6H,2,7-11H2,1H3
InChIKeyAILOEDGTNSTTED-UHFFFAOYSA-N
XLogP2.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496654
2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 24670764
2-(4-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4816176
4-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 7964467
1-(4-ethylpiperazin-1-yl)-2-(4-methylsulfanylphenyl)ethanone
CID 110771210
2-(5-bromo-2-chlorophenyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 166638870
1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 39073681
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 43393323
N-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 8819417
N-[4-(4-bromophenyl)sulfanylphenyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 17477048
2-(4-bromophenyl)sulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 51321713
2-(4-hydroxyphenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 61031200

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone (CID 39075000) is 2-(4-bromophenyl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone is CCN1CCN(C(=O)CSc2ccc(Br)cc2)CC1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone?
The InChIKey is AILOEDGTNSTTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-2-16-7-9-17(10-8-16)14(18)11-19-13-5-3-12(15)4-6-13/h3-6H,2,7-11H2,1H3.
What are the key properties of 2-(4-bromophenyl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone?
2-(4-bromophenyl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone has a molecular weight of 343.29 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 39075000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).