2-(3-ethylsulfonylphenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone

C17H26N2O4S — CID 136531550

IUPAC2-(3-ethylsulfonylphenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
SMILESCCS(=O)(=O)c1cccc(CC(=O)N2CCN(CCOC)CC2)c1
InChIInChI=1S/C17H26N2O4S/c1-3-24(21,22)16-6-4-5-15(13-16)14-17(20)19-9-7-18(8-10-19)11-12-23-2/h4-6,13H,3,7-12,14H2,1-2H3
InChIKeyHVLTXICIQACGHF-UHFFFAOYSA-N
MW354.47 g/mol
LogP0.81
Rot. Bonds7

About 2-(3-ethylsulfonylphenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone

2-(3-ethylsulfonylphenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone (PubChem CID 136531550) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-(3-ethylsulfonylphenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-ethylsulfonylphenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
PubChem CID136531550
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name2-(3-ethylsulfonylphenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
SMILESCCS(=O)(=O)c1cccc(CC(=O)N2CCN(CCOC)CC2)c1
InChIInChI=1S/C17H26N2O4S/c1-3-24(21,22)16-6-4-5-15(13-16)14-17(20)19-9-7-18(8-10-19)11-12-23-2/h4-6,13H,3,7-12,14H2,1-2H3
InChIKeyHVLTXICIQACGHF-UHFFFAOYSA-N
XLogP0.81
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methylphenyl)-1-(4-propylpiperazin-1-yl)ethanone
CID 6469987
2-(3-methoxyphenyl)-1-(4-propyl-1,4-diazepan-1-yl)ethanone
CID 56822423
1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
CID 59468982
2-(4-methoxyphenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone
CID 113073361
N-benzyl-N-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 68578304
1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 113074361
1-(4-pentylpiperazin-1-yl)-2-phenylethanone
CID 113075097
furan-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 113073228
ethyl 2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]acetate
CID 134032771
2-(3-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone
CID 63394942
2-[3-[3-(2-methoxyethyl)-4-oxoimidazolidin-1-yl]sulfonylphenyl]acetic acid
CID 138003220
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 111487194

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylphenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-ethylsulfonylphenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone (CID 136531550) is 2-(3-ethylsulfonylphenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-ethylsulfonylphenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-ethylsulfonylphenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone is CCS(=O)(=O)c1cccc(CC(=O)N2CCN(CCOC)CC2)c1.
What is the InChIKey of 2-(3-ethylsulfonylphenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone?
The InChIKey is HVLTXICIQACGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-3-24(21,22)16-6-4-5-15(13-16)14-17(20)19-9-7-18(8-10-19)11-12-23-2/h4-6,13H,3,7-12,14H2,1-2H3.
What are the key properties of 2-(3-ethylsulfonylphenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone?
2-(3-ethylsulfonylphenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone has a molecular weight of 354.47 g/mol, XLogP of 0.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylphenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 136531550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).