1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone

C22H28N2O4S — CID 2634555

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O4S/c1-22(2,3)18-9-11-19(12-10-18)28-17-21(25)23-13-15-24(16-14-23)29(26,27)20-7-5-4-6-8-20/h4-12H,13-17H2,1-3H3
InChIKeyFJYJFPVWKFHJDD-UHFFFAOYSA-N
MW416.54 g/mol
LogP2.90
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone (PubChem CID 2634555) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone
PubChem CID2634555
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O4S/c1-22(2,3)18-9-11-19(12-10-18)28-17-21(25)23-13-15-24(16-14-23)29(26,27)20-7-5-4-6-8-20/h4-12H,13-17H2,1-3H3
InChIKeyFJYJFPVWKFHJDD-UHFFFAOYSA-N
XLogP2.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone 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]-4-(4-tert-butylphenoxy)butan-1-one
CID 16550663
4-[4-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
CID 55399530
4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 7931291
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone
CID 2544511
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chloro-3-ethylphenoxy)ethanone
CID 7642694
1-(4-acetylpiperazin-1-yl)-2-(4-tert-butylphenoxy)ethanone
CID 78767794
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 45417208
[4-(benzenesulfonyl)piperazin-1-yl]-[5-[(4-tert-butylphenoxy)methyl]furan-2-yl]methanone
CID 19585294
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 24687153
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 71904291
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 1072046

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone (CID 2634555) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone is CC(C)(C)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone?
The InChIKey is FJYJFPVWKFHJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-22(2,3)18-9-11-19(12-10-18)28-17-21(25)23-13-15-24(16-14-23)29(26,27)20-7-5-4-6-8-20/h4-12H,13-17H2,1-3H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone has a molecular weight of 416.54 g/mol, XLogP of 2.90, 5 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]-2-(4-tert-butylphenoxy)ethanone is sourced from PubChem (CID 2634555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).