2-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one

C24H24Cl2N2O5S2 — CID 46103589

IUPAC2-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one
SMILESCSc1ccc(COc2coc(CN3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)cc2=O)cc1
InChIInChI=1S/C24H24Cl2N2O5S2/c1-34-19-7-5-17(6-8-19)15-33-23-16-32-18(13-22(23)29)14-27-9-11-28(12-10-27)35(30,31)24-20(25)3-2-4-21(24)26/h2-8,13,16H,9-12,14-15H2,1H3
InChIKeyOJLUDFUBPQRBJL-UHFFFAOYSA-N
MW555.51 g/mol
LogP4.75
Rot. Bonds8

About 2-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one

2-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one (PubChem CID 46103589) has the molecular formula C24H24Cl2N2O5S2 and a molecular weight of 555.51 g/mol. Its IUPAC name is 2-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one
PubChem CID46103589
Molecular FormulaC24H24Cl2N2O5S2
Molecular Weight555.51 g/mol
Exact Mass554.05
IUPAC Name2-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one
SMILESCSc1ccc(COc2coc(CN3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)cc2=O)cc1
InChIInChI=1S/C24H24Cl2N2O5S2/c1-34-19-7-5-17(6-8-19)15-33-23-16-32-18(13-22(23)29)14-27-9-11-28(12-10-27)35(30,31)24-20(25)3-2-4-21(24)26/h2-8,13,16H,9-12,14-15H2,1H3
InChIKeyOJLUDFUBPQRBJL-UHFFFAOYSA-N
XLogP4.75
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.51
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one with MolForge

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Related Compounds

5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
CID 46103515
5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(3-phenylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
CID 46103588
2-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
CID 46084144
2-[[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one
CID 46103480
5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
CID 46103504
2-[[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
CID 46084149
2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one
CID 46084124
5-[(4-chlorophenyl)methoxy]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16803006
2-[[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one
CID 46103505
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16810514
5-[(3-chlorophenyl)methoxy]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16803011

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one (CID 46103589) is 2-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one is CSc1ccc(COc2coc(CN3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)cc2=O)cc1.
What is the InChIKey of 2-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one?
The InChIKey is OJLUDFUBPQRBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O5S2/c1-34-19-7-5-17(6-8-19)15-33-23-16-32-18(13-22(23)29)14-27-9-11-28(12-10-27)35(30,31)24-20(25)3-2-4-21(24)26/h2-8,13,16H,9-12,14-15H2,1H3.
What are the key properties of 2-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one?
2-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one has a molecular weight of 555.51 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one is sourced from PubChem (CID 46103589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).