4-(2-ethoxyphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one

C22H27FN2O5S — CID 2998782

IUPAC4-(2-ethoxyphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C22H27FN2O5S/c1-2-29-20-9-3-4-10-21(20)30-16-6-11-22(26)24-12-14-25(15-13-24)31(27,28)19-8-5-7-18(23)17-19/h3-5,7-10,17H,2,6,11-16H2,1H3
InChIKeyUTZNBIVACDPCGV-UHFFFAOYSA-N
MW450.53 g/mol
LogP2.92
Rot. Bonds9

About 4-(2-ethoxyphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one

4-(2-ethoxyphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 2998782) has the molecular formula C22H27FN2O5S and a molecular weight of 450.53 g/mol. Its IUPAC name is 4-(2-ethoxyphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-ethoxyphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID2998782
Molecular FormulaC22H27FN2O5S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name4-(2-ethoxyphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C22H27FN2O5S/c1-2-29-20-9-3-4-10-21(20)30-16-6-11-22(26)24-12-14-25(15-13-24)31(27,28)19-8-5-7-18(23)17-19/h3-5,7-10,17H,2,6,11-16H2,1H3
InChIKeyUTZNBIVACDPCGV-UHFFFAOYSA-N
XLogP2.92
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.92
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-Ethyl-4-{[4-(2-methoxyphenoxy)phenyl]sulfonyl}piperazine
CID 1190535
1-(2,6-Difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one
CID 25243734
4-(2,6-Difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one
CID 25243737
4-(3-Methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 4803230
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
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazino]hexan-1-one
CID 24686518
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 24687869
1-[4-(2-Methoxyphenoxy)phenyl]sulfonyl-4-methylpiperazine
CID 1190534
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one
CID 9114544
1-[4-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]hexan-1-one
CID 18083948
3-(4-Ethoxyphenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 24819920

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 4-(2-ethoxyphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 2998782) is 4-(2-ethoxyphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-ethoxyphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-ethoxyphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one is CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 4-(2-ethoxyphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is UTZNBIVACDPCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O5S/c1-2-29-20-9-3-4-10-21(20)30-16-6-11-22(26)24-12-14-25(15-13-24)31(27,28)19-8-5-7-18(23)17-19/h3-5,7-10,17H,2,6,11-16H2,1H3.
What are the key properties of 4-(2-ethoxyphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
4-(2-ethoxyphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 450.53 g/mol, XLogP of 2.92, 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-(3-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 2998782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).