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

C27H30Cl2N2O5S — CID 46103504

IUPAC5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
SMILESCC(C)(C)c1ccc(COc2coc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4Cl)CC3)cc2=O)cc1
InChIInChI=1S/C27H30Cl2N2O5S/c1-27(2,3)20-6-4-19(5-7-20)17-36-25-18-35-22(15-24(25)32)16-30-10-12-31(13-11-30)37(33,34)26-9-8-21(28)14-23(26)29/h4-9,14-15,18H,10-13,16-17H2,1-3H3
InChIKeyJIBPBNMPZLKYIY-UHFFFAOYSA-N
MW565.52 g/mol
LogP5.33
Rot. Bonds7

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

5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one (PubChem CID 46103504) has the molecular formula C27H30Cl2N2O5S and a molecular weight of 565.52 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
PubChem CID46103504
Molecular FormulaC27H30Cl2N2O5S
Molecular Weight565.52 g/mol
Exact Mass564.13
IUPAC Name5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
SMILESCC(C)(C)c1ccc(COc2coc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4Cl)CC3)cc2=O)cc1
InChIInChI=1S/C27H30Cl2N2O5S/c1-27(2,3)20-6-4-19(5-7-20)17-36-25-18-35-22(15-24(25)32)16-30-10-12-31(13-11-30)37(33,34)26-9-8-21(28)14-23(26)29/h4-9,14-15,18H,10-13,16-17H2,1-3H3
InChIKeyJIBPBNMPZLKYIY-UHFFFAOYSA-N
XLogP5.33
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.52
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
CID 46084144
2-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one
CID 46103589
2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one
CID 46084124
5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
CID 46103515
5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one
CID 46103432
5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16810514
5-[(4-chlorophenyl)methoxy]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16803006
1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine
CID 3766519
5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(3-phenylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
CID 46103588
5-[(4-tert-butylphenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one
CID 92762143

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one (CID 46103504) is 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one is CC(C)(C)c1ccc(COc2coc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4Cl)CC3)cc2=O)cc1.
What is the InChIKey of 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one?
The InChIKey is JIBPBNMPZLKYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N2O5S/c1-27(2,3)20-6-4-19(5-7-20)17-36-25-18-35-22(15-24(25)32)16-30-10-12-31(13-11-30)37(33,34)26-9-8-21(28)14-23(26)29/h4-9,14-15,18H,10-13,16-17H2,1-3H3.
What are the key properties of 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one?
5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one has a molecular weight of 565.52 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46103504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).