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

C22H26ClFN2O5S — CID 26369913

IUPAC1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
SMILESCCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C22H26ClFN2O5S/c1-2-30-20-6-3-4-7-21(20)31-15-5-8-22(27)25-11-13-26(14-12-25)32(28,29)17-9-10-19(24)18(23)16-17/h3-4,6-7,9-10,16H,2,5,8,11-15H2,1H3
InChIKeyGPGZYJFQLYLWNX-UHFFFAOYSA-N
MW484.98 g/mol
LogP3.57
Rot. Bonds9

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

1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one (PubChem CID 26369913) has the molecular formula C22H26ClFN2O5S and a molecular weight of 484.98 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
PubChem CID26369913
Molecular FormulaC22H26ClFN2O5S
Molecular Weight484.98 g/mol
Exact Mass484.12
IUPAC Name1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
SMILESCCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C22H26ClFN2O5S/c1-2-30-20-6-3-4-7-21(20)31-15-5-8-22(27)25-11-13-26(14-12-25)32(28,29)17-9-10-19(24)18(23)16-17/h3-4,6-7,9-10,16H,2,5,8,11-15H2,1H3
InChIKeyGPGZYJFQLYLWNX-UHFFFAOYSA-N
XLogP3.57
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 53.57
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-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one
CID 55704573
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
1-[4-(3-chloro-4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817212
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9496035
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78780026
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78780039
1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817644
3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55704533
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 30807079
4-(2-ethoxyphenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one
CID 112765521
2-(2-ethoxyphenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4812335
5-(4-chloro-2-fluorophenoxy)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 175467202

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one?
The IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one (CID 26369913) is 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one?
The canonical SMILES for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one is CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one?
The InChIKey is GPGZYJFQLYLWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O5S/c1-2-30-20-6-3-4-7-21(20)31-15-5-8-22(27)25-11-13-26(14-12-25)32(28,29)17-9-10-19(24)18(23)16-17/h3-4,6-7,9-10,16H,2,5,8,11-15H2,1H3.
What are the key properties of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one?
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one has a molecular weight of 484.98 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one is sourced from PubChem (CID 26369913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).