2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one

C25H26ClFN2O5S — CID 46084124

IUPAC2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one
SMILESCc1cc(C)cc(COc2coc(CN3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)cc2=O)c1
InChIInChI=1S/C25H26ClFN2O5S/c1-17-9-18(2)11-19(10-17)15-34-25-16-33-20(12-24(25)30)14-28-5-7-29(8-6-28)35(31,32)21-3-4-23(27)22(26)13-21/h3-4,9-13,16H,5-8,14-15H2,1-2H3
InChIKeyNHCCJVHTNCGHFG-UHFFFAOYSA-N
MW521.01 g/mol
LogP4.13
Rot. Bonds7

About 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one

2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one (PubChem CID 46084124) has the molecular formula C25H26ClFN2O5S and a molecular weight of 521.01 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one
PubChem CID46084124
Molecular FormulaC25H26ClFN2O5S
Molecular Weight521.01 g/mol
Exact Mass520.12
IUPAC Name2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one
SMILESCc1cc(C)cc(COc2coc(CN3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)cc2=O)c1
InChIInChI=1S/C25H26ClFN2O5S/c1-17-9-18(2)11-19(10-17)15-34-25-16-33-20(12-24(25)30)14-28-5-7-29(8-6-28)35(31,32)21-3-4-23(27)22(26)13-21/h3-4,9-13,16H,5-8,14-15H2,1-2H3
InChIKeyNHCCJVHTNCGHFG-UHFFFAOYSA-N
XLogP4.13
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.01
LogP ≤ 54.13
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
5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
CID 46103504
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-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one
CID 46103480
5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(3-phenylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
CID 46103588
2-[[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one
CID 46103505
5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16810514
5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
CID 46103515
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]methyl]pyran-4-one
CID 92756792
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one
CID 75159586
2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one
CID 46083926

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one (CID 46084124) is 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one is Cc1cc(C)cc(COc2coc(CN3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)cc2=O)c1.
What is the InChIKey of 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one?
The InChIKey is NHCCJVHTNCGHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O5S/c1-17-9-18(2)11-19(10-17)15-34-25-16-33-20(12-24(25)30)14-28-5-7-29(8-6-28)35(31,32)21-3-4-23(27)22(26)13-21/h3-4,9-13,16H,5-8,14-15H2,1-2H3.
What are the key properties of 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one?
2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one has a molecular weight of 521.01 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one is sourced from PubChem (CID 46084124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).