1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one

C21H24Cl2N2O5S — CID 30807079

IUPAC1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
SMILESCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C21H24Cl2N2O5S/c1-29-16-4-6-17(7-5-16)30-14-2-3-21(26)24-10-12-25(13-11-24)31(27,28)18-8-9-19(22)20(23)15-18/h4-9,15H,2-3,10-14H2,1H3
InChIKeyZDFVAQUBCGFDCP-UHFFFAOYSA-N
MW487.41 g/mol
LogP3.69
Rot. Bonds8

About 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one

1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one (PubChem CID 30807079) has the molecular formula C21H24Cl2N2O5S and a molecular weight of 487.41 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
PubChem CID30807079
Molecular FormulaC21H24Cl2N2O5S
Molecular Weight487.41 g/mol
Exact Mass486.08
IUPAC Name1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
SMILESCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C21H24Cl2N2O5S/c1-29-16-4-6-17(7-5-16)30-14-2-3-21(26)24-10-12-25(13-11-24)31(27,28)18-8-9-19(22)20(23)15-18/h4-9,15H,2-3,10-14H2,1H3
InChIKeyZDFVAQUBCGFDCP-UHFFFAOYSA-N
XLogP3.69
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 53.69
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-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 24687869
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 8924595
1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817644
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 18777532
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1072057
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-methylsulfanylpropan-1-one
CID 9496652
1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 142055515
4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26869331
4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide
CID 55403081
4-(4-methoxyphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39284680
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55704533

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one (CID 30807079) is 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one is COc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one?
The InChIKey is ZDFVAQUBCGFDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O5S/c1-29-16-4-6-17(7-5-16)30-14-2-3-21(26)24-10-12-25(13-11-24)31(27,28)18-8-9-19(22)20(23)15-18/h4-9,15H,2-3,10-14H2,1H3.
What are the key properties of 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one?
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one has a molecular weight of 487.41 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one is sourced from PubChem (CID 30807079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).