1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one

C16H24N2O3S — CID 17191200

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H24N2O3S/c1-3-14(4-2)16(19)17-10-12-18(13-11-17)22(20,21)15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3
InChIKeyBVUVJLXUMSCHDU-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.96
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one (PubChem CID 17191200) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
PubChem CID17191200
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H24N2O3S/c1-3-14(4-2)16(19)17-10-12-18(13-11-17)22(20,21)15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3
InChIKeyBVUVJLXUMSCHDU-UHFFFAOYSA-N
XLogP1.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-ethylbutan-1-one
CID 110818095
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethylbutan-1-one
CID 78780243
2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797979
2-ethyl-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110818097
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
CID 107903486
1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
CID 78779180
N-[1-[4-(benzenesulfonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55339430
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one
CID 92675803
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenoxy)butan-1-one
CID 132667026
1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid
CID 17385043
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337932

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one (CID 17191200) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one?
The InChIKey is BVUVJLXUMSCHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-3-14(4-2)16(19)17-10-12-18(13-11-17)22(20,21)15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one has a molecular weight of 324.45 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 17191200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).