4-(2-ethoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one

C23H30N2O5S — CID 2997611

IUPAC4-(2-ethoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H30N2O5S/c1-3-29-21-7-4-5-8-22(21)30-18-6-9-23(26)24-14-16-25(17-15-24)31(27,28)20-12-10-19(2)11-13-20/h4-5,7-8,10-13H,3,6,9,14-18H2,1-2H3
InChIKeyCONQKDLOUFLYOH-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.09
Rot. Bonds9

About 4-(2-ethoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one

4-(2-ethoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 2997611) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-(2-ethoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-ethoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID2997611
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name4-(2-ethoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H30N2O5S/c1-3-29-21-7-4-5-8-22(21)30-18-6-9-23(26)24-14-16-25(17-15-24)31(27,28)20-12-10-19(2)11-13-20/h4-5,7-8,10-13H,3,6,9,14-18H2,1-2H3
InChIKeyCONQKDLOUFLYOH-UHFFFAOYSA-N
XLogP3.09
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonyl)-4-(toluene-4-sulfonyl)-piperazine
CID 644661
1-[(3-Ethoxy-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 2168223
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 2454780
2,3-Dihydro-1,4-benzodioxin-3-yl-[4-(3,4-dimethylphenyl)sulfonyl-1-piperazinyl]methanone
CID 2998672
2-(3-Methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 4796881
4-(3-Methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 4803230
3-(2,5-Dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7921207
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 9369504
1-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 16233041
2,3-Dihydro-1,4-benzodioxin-3-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 16319566
N-Benzyl-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-N-ethylpiperidine-4-carboxamide
CID 17516658
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 24687869

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 4-(2-ethoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 2997611) is 4-(2-ethoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-ethoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-ethoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one is CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 4-(2-ethoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is CONQKDLOUFLYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-3-29-21-7-4-5-8-22(21)30-18-6-9-23(26)24-14-16-25(17-15-24)31(27,28)20-12-10-19(2)11-13-20/h4-5,7-8,10-13H,3,6,9,14-18H2,1-2H3.
What are the key properties of 4-(2-ethoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
4-(2-ethoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 446.57 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 2997611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).