2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C16H23Cl2N3O3S — CID 55569273

IUPAC2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCC(c1ccc(Cl)cc1Cl)N(C)CC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H23Cl2N3O3S/c1-12(14-5-4-13(17)10-15(14)18)19(2)11-16(22)20-6-8-21(9-7-20)25(3,23)24/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeySAVHMVLYQCBIFA-UHFFFAOYSA-N
MW408.35 g/mol
LogP2.09
Rot. Bonds5

About 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 55569273) has the molecular formula C16H23Cl2N3O3S and a molecular weight of 408.35 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID55569273
Molecular FormulaC16H23Cl2N3O3S
Molecular Weight408.35 g/mol
Exact Mass407.08
IUPAC Name2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCC(c1ccc(Cl)cc1Cl)N(C)CC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H23Cl2N3O3S/c1-12(14-5-4-13(17)10-15(14)18)19(2)11-16(22)20-6-8-21(9-7-20)25(3,23)24/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeySAVHMVLYQCBIFA-UHFFFAOYSA-N
XLogP2.09
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 51934519
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone
CID 55470701
1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethyl-methylamino]ethanone
CID 60505189
(5-chloro-2-hydroxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47122991
2-[1-(4-chlorophenyl)ethyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915495
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 18150327
N-[1-(2,4-dichlorophenyl)ethyl]-N-methylmethanesulfonamide
CID 60745550
N-(2-acetamidoethyl)-2-[1-(2,4-dichlorophenyl)ethyl-methylamino]acetamide
CID 47023383
2,4-dichloro-N-[(2S)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
CID 42123727
2-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 51930447
(5-chloro-2-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47136662
N-(1,3-benzodioxol-5-yl)-2-[1-(2,4-dichlorophenyl)ethyl-methylamino]acetamide
CID 46573614

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 55569273) is 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is CC(c1ccc(Cl)cc1Cl)N(C)CC(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is SAVHMVLYQCBIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N3O3S/c1-12(14-5-4-13(17)10-15(14)18)19(2)11-16(22)20-6-8-21(9-7-20)25(3,23)24/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 408.35 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 55569273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).