3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one

C21H25ClN2O5S — CID 55704533

IUPAC3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H25ClN2O5S/c1-2-28-18-7-9-20(10-8-18)30(26,27)24-14-12-23(13-15-24)21(25)11-16-29-19-5-3-17(22)4-6-19/h3-10H,2,11-16H2,1H3
InChIKeyWVDDGXWEMJOZOX-UHFFFAOYSA-N
MW452.96 g/mol
LogP3.04
Rot. Bonds8

About 3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one

3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 55704533) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID55704533
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Name3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H25ClN2O5S/c1-2-28-18-7-9-20(10-8-18)30(26,27)24-14-12-23(13-15-24)21(25)11-16-29-19-5-3-17(22)4-6-19/h3-10H,2,11-16H2,1H3
InChIKeyWVDDGXWEMJOZOX-UHFFFAOYSA-N
XLogP3.04
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796761
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 8924595
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9496035
(2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 2664094
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2225522
1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one
CID 108569435
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1072057
1-(4-chlorophenyl)-3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 2125400
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 108567475
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 7921506

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 55704533) is 3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one is CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is WVDDGXWEMJOZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-2-28-18-7-9-20(10-8-18)30(26,27)24-14-12-23(13-15-24)21(25)11-16-29-19-5-3-17(22)4-6-19/h3-10H,2,11-16H2,1H3.
What are the key properties of 3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 452.96 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 55704533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).