1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one

C24H32N2O4S — CID 16550663

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
SMILESCC(C)(C)c1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H32N2O4S/c1-24(2,3)20-11-13-21(14-12-20)30-19-7-10-23(27)25-15-17-26(18-16-25)31(28,29)22-8-5-4-6-9-22/h4-6,8-9,11-14H,7,10,15-19H2,1-3H3
InChIKeyOGAHLPOPEGNBQE-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.68
Rot. Bonds7

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one

1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one (PubChem CID 16550663) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
PubChem CID16550663
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
SMILESCC(C)(C)c1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H32N2O4S/c1-24(2,3)20-11-13-21(14-12-20)30-19-7-10-23(27)25-15-17-26(18-16-25)31(28,29)22-8-5-4-6-9-22/h4-6,8-9,11-14H,7,10,15-19H2,1-3H3
InChIKeyOGAHLPOPEGNBQE-UHFFFAOYSA-N
XLogP3.68
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 2634555
4-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337887
1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione
CID 108536229
4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546967
4-(4-tert-butylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 19173677
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 24687153
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-4-butoxybenzamide
CID 27510251
4-[4-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
CID 55399530
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 24687869
1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one
CID 108546968
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119678284
1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one
CID 108569435

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one (CID 16550663) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one is CC(C)(C)c1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one?
The InChIKey is OGAHLPOPEGNBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-24(2,3)20-11-13-21(14-12-20)30-19-7-10-23(27)25-15-17-26(18-16-25)31(28,29)22-8-5-4-6-9-22/h4-6,8-9,11-14H,7,10,15-19H2,1-3H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one?
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one has a molecular weight of 444.60 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one is sourced from PubChem (CID 16550663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).