2-(4-tert-butylphenyl)-1-(4-ethylsulfonylpiperazin-1-yl)ethanone

C18H28N2O3S — CID 110804732

IUPAC2-(4-tert-butylphenyl)-1-(4-ethylsulfonylpiperazin-1-yl)ethanone
SMILESCCS(=O)(=O)N1CCN(C(=O)Cc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C18H28N2O3S/c1-5-24(22,23)20-12-10-19(11-13-20)17(21)14-15-6-8-16(9-7-15)18(2,3)4/h6-9H,5,10-14H2,1-4H3
InChIKeyZBILZPPKWUZMCF-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.02
Rot. Bonds4

About 2-(4-tert-butylphenyl)-1-(4-ethylsulfonylpiperazin-1-yl)ethanone

2-(4-tert-butylphenyl)-1-(4-ethylsulfonylpiperazin-1-yl)ethanone (PubChem CID 110804732) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-(4-ethylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-(4-ethylsulfonylpiperazin-1-yl)ethanone
PubChem CID110804732
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name2-(4-tert-butylphenyl)-1-(4-ethylsulfonylpiperazin-1-yl)ethanone
SMILESCCS(=O)(=O)N1CCN(C(=O)Cc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C18H28N2O3S/c1-5-24(22,23)20-12-10-19(11-13-20)17(21)14-15-6-8-16(9-7-15)18(2,3)4/h6-9H,5,10-14H2,1-4H3
InChIKeyZBILZPPKWUZMCF-UHFFFAOYSA-N
XLogP2.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110766836
2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810141
1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone
CID 110364897
2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110766851
1-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110346697
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867812
2-(4-tert-butylphenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110801219
1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545580
ethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate
CID 167836163
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone
CID 110359182
2-(1-methylpyrrol-3-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 110804918
2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 119687217

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-(4-ethylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-tert-butylphenyl)-1-(4-ethylsulfonylpiperazin-1-yl)ethanone (CID 110804732) is 2-(4-tert-butylphenyl)-1-(4-ethylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-(4-ethylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-(4-ethylsulfonylpiperazin-1-yl)ethanone is CCS(=O)(=O)N1CCN(C(=O)Cc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-(4-ethylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is ZBILZPPKWUZMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-5-24(22,23)20-12-10-19(11-13-20)17(21)14-15-6-8-16(9-7-15)18(2,3)4/h6-9H,5,10-14H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-(4-ethylsulfonylpiperazin-1-yl)ethanone?
2-(4-tert-butylphenyl)-1-(4-ethylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 352.50 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-(4-ethylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110804732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).