2-ethyl-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one

C17H26N2O4S — CID 110818097

IUPAC2-ethyl-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCN(S(=O)(=O)c2cccc(OC)c2)CC1
InChIInChI=1S/C17H26N2O4S/c1-4-14(5-2)17(20)18-9-11-19(12-10-18)24(21,22)16-8-6-7-15(13-16)23-3/h6-8,13-14H,4-5,9-12H2,1-3H3
InChIKeyBVGGSYVPQHUGIN-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.96
Rot. Bonds6

About 2-ethyl-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one

2-ethyl-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 110818097) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-ethyl-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID110818097
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name2-ethyl-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCN(S(=O)(=O)c2cccc(OC)c2)CC1
InChIInChI=1S/C17H26N2O4S/c1-4-14(5-2)17(20)18-9-11-19(12-10-18)24(21,22)16-8-6-7-15(13-16)23-3/h6-8,13-14H,4-5,9-12H2,1-3H3
InChIKeyBVGGSYVPQHUGIN-UHFFFAOYSA-N
XLogP1.96
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 17191200
1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-ethylbutan-1-one
CID 110818095
4-(3-methoxyphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811229
(2R)-2-(3-methoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 94019783
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethylbutan-1-one
CID 78780243
cyclopentyl-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 110818032
1-(3-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 91823993
1-[4-(3-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797804
1-butyl-4-(3-methoxyphenyl)sulfonylpiperazine
CID 91824001
4-cyclopropylidene-1-(3-methoxyphenyl)sulfonylpiperidine
CID 121187194
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 9369904
[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 124505554

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 110818097) is 2-ethyl-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one is CCC(CC)C(=O)N1CCN(S(=O)(=O)c2cccc(OC)c2)CC1.
What is the InChIKey of 2-ethyl-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is BVGGSYVPQHUGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-4-14(5-2)17(20)18-9-11-19(12-10-18)24(21,22)16-8-6-7-15(13-16)23-3/h6-8,13-14H,4-5,9-12H2,1-3H3.
What are the key properties of 2-ethyl-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one?
2-ethyl-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 354.47 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 110818097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).