2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone

C21H25BrN2O2S — CID 2444886

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
SMILESCCOc1ccccc1N1CCN(C(=O)CSc2ccc(Br)cc2C)CC1
InChIInChI=1S/C21H25BrN2O2S/c1-3-26-19-7-5-4-6-18(19)23-10-12-24(13-11-23)21(25)15-27-20-9-8-17(22)14-16(20)2/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyWWDCBSATBQPNRP-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.60
Rot. Bonds6

About 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone

2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 2444886) has the molecular formula C21H25BrN2O2S and a molecular weight of 449.41 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
PubChem CID2444886
Molecular FormulaC21H25BrN2O2S
Molecular Weight449.41 g/mol
Exact Mass448.08
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
SMILESCCOc1ccccc1N1CCN(C(=O)CSc2ccc(Br)cc2C)CC1
InChIInChI=1S/C21H25BrN2O2S/c1-3-26-19-7-5-4-6-18(19)23-10-12-24(13-11-23)21(25)15-27-20-9-8-17(22)14-16(20)2/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyWWDCBSATBQPNRP-UHFFFAOYSA-N
XLogP4.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

ethyl 4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazine-1-carboxylate
CID 55348247
2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 60634872
(5-bromo-2-hydroxyphenyl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 31619065
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4605707
1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9069021
2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 35199477
2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957029
(2,4-dimethylphenyl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 9415517
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 3571268
(E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9415392
(2S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 40783173
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113077388

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone (CID 2444886) is 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone is CCOc1ccccc1N1CCN(C(=O)CSc2ccc(Br)cc2C)CC1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is WWDCBSATBQPNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2S/c1-3-26-19-7-5-4-6-18(19)23-10-12-24(13-11-23)21(25)15-27-20-9-8-17(22)14-16(20)2/h4-9,14H,3,10-13,15H2,1-2H3.
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone?
2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 449.41 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2444886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).