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

C25H28N2O7S3 — CID 46103515

IUPAC5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
SMILESCSc1ccc(COc2coc(CN3CCN(S(=O)(=O)c4ccccc4S(C)(=O)=O)CC3)cc2=O)cc1
InChIInChI=1S/C25H28N2O7S3/c1-35-21-9-7-19(8-10-21)17-34-23-18-33-20(15-22(23)28)16-26-11-13-27(14-12-26)37(31,32)25-6-4-3-5-24(25)36(2,29)30/h3-10,15,18H,11-14,16-17H2,1-2H3
InChIKeyFOJDCFCTUZHVMZ-UHFFFAOYSA-N
MW564.71 g/mol
LogP2.85
Rot. Bonds9

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

5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one (PubChem CID 46103515) has the molecular formula C25H28N2O7S3 and a molecular weight of 564.71 g/mol. Its IUPAC name is 5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
PubChem CID46103515
Molecular FormulaC25H28N2O7S3
Molecular Weight564.71 g/mol
Exact Mass564.11
IUPAC Name5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
SMILESCSc1ccc(COc2coc(CN3CCN(S(=O)(=O)c4ccccc4S(C)(=O)=O)CC3)cc2=O)cc1
InChIInChI=1S/C25H28N2O7S3/c1-35-21-9-7-19(8-10-21)17-34-23-18-33-20(15-22(23)28)16-26-11-13-27(14-12-26)37(31,32)25-6-4-3-5-24(25)36(2,29)30/h3-10,15,18H,11-14,16-17H2,1-2H3
InChIKeyFOJDCFCTUZHVMZ-UHFFFAOYSA-N
XLogP2.85
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.71
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one
CID 46103589
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-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one
CID 46103505
2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one
CID 46084124
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
5-[(4-chlorophenyl)methoxy]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16803006
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one
CID 135152118
4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide
CID 135151983

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one (CID 46103515) is 5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one is CSc1ccc(COc2coc(CN3CCN(S(=O)(=O)c4ccccc4S(C)(=O)=O)CC3)cc2=O)cc1.
What is the InChIKey of 5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one?
The InChIKey is FOJDCFCTUZHVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7S3/c1-35-21-9-7-19(8-10-21)17-34-23-18-33-20(15-22(23)28)16-26-11-13-27(14-12-26)37(31,32)25-6-4-3-5-24(25)36(2,29)30/h3-10,15,18H,11-14,16-17H2,1-2H3.
What are the key properties of 5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one?
5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one has a molecular weight of 564.71 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46103515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).