1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one

C17H26N2O3S — CID 78779180

IUPAC1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C17H26N2O3S/c1-3-16(4-2)17(20)18-10-12-19(13-11-18)23(21,22)14-15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3
InChIKeyZILFWKHKWSUNTH-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.10
Rot. Bonds6

About 1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one

1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one (PubChem CID 78779180) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
PubChem CID78779180
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C17H26N2O3S/c1-3-16(4-2)17(20)18-10-12-19(13-11-18)23(21,22)14-15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3
InChIKeyZILFWKHKWSUNTH-UHFFFAOYSA-N
XLogP2.10
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 17191200
1-(4-benzylsulfonylpiperazin-1-yl)-2-(diethylamino)-2-phenylethanone
CID 56538250
2-(4-benzylsulfonylpiperazin-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 24654199
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
(2S)-2-amino-1-(4-benzylsulfonylpiperazin-1-yl)-4-methylsulfanylbutan-1-one
CID 119270041
(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
CID 110797784
2-(4-benzylsulfonylpiperazin-1-yl)pentanoic acid
CID 146134814
(4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone
CID 32647739
2-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N,N-diethylacetamide
CID 55410721

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one?
The IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one (CID 78779180) is 1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one.
What is the SMILES notation for 1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one?
The canonical SMILES for 1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one?
The InChIKey is ZILFWKHKWSUNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-3-16(4-2)17(20)18-10-12-19(13-11-18)23(21,22)14-15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3.
What are the key properties of 1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one?
1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one has a molecular weight of 338.47 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one is sourced from PubChem (CID 78779180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).