1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone

C16H24N2O3S — CID 110364897

IUPAC1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone
SMILESCCCCS(=O)(=O)N1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C16H24N2O3S/c1-2-3-13-22(20,21)18-11-9-17(10-12-18)16(19)14-15-7-5-4-6-8-15/h4-8H,2-3,9-14H2,1H3
InChIKeyXUPYATIMVMQPAH-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.50
Rot. Bonds6

About 1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone

1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone (PubChem CID 110364897) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone
PubChem CID110364897
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone
SMILESCCCCS(=O)(=O)N1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C16H24N2O3S/c1-2-3-13-22(20,21)18-11-9-17(10-12-18)16(19)14-15-7-5-4-6-8-15/h4-8H,2-3,9-14H2,1H3
InChIKeyXUPYATIMVMQPAH-UHFFFAOYSA-N
XLogP1.50
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone
CID 110799532
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone
CID 110359182
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone
CID 110810321
1-(4-butylsulfonylpiperazin-1-yl)propan-1-one
CID 110817146
1-(4-butylsulfonylpiperazin-1-yl)-2-(2-ethylphenoxy)ethanone
CID 108569920
1-(4-pentylpiperazin-1-yl)-2-phenylethanone
CID 113075097
benzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate
CID 110799289
1-(4-butylsulfonylpiperazin-1-yl)-3-methyl-2-phenylbutan-1-one
CID 110346479
1-(4-butylsulfonylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110805029
1-(4-butylsulfonylpiperazin-1-yl)-2-(2-chlorophenoxy)ethanone
CID 110366193
(4-butylsulfonylpiperazin-1-yl)-naphthalen-1-ylmethanone
CID 108569232
2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 119687217

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone?
The IUPAC name of 1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone (CID 110364897) is 1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone.
What is the SMILES notation for 1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone?
The canonical SMILES for 1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone is CCCCS(=O)(=O)N1CCN(C(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone?
The InChIKey is XUPYATIMVMQPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-2-3-13-22(20,21)18-11-9-17(10-12-18)16(19)14-15-7-5-4-6-8-15/h4-8H,2-3,9-14H2,1H3.
What are the key properties of 1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone?
1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone has a molecular weight of 324.45 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone is sourced from PubChem (CID 110364897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).