2-(4-chloro-2-methylphenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone

C19H19ClF2N2O4S — CID 26381433

IUPAC2-(4-chloro-2-methylphenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H19ClF2N2O4S/c1-13-10-14(20)2-4-17(13)28-12-19(25)23-6-8-24(9-7-23)29(26,27)18-5-3-15(21)11-16(18)22/h2-5,10-11H,6-9,12H2,1H3
InChIKeyYDFCMBDQSOPVGT-UHFFFAOYSA-N
MW444.89 g/mol
LogP2.84
Rot. Bonds5

About 2-(4-chloro-2-methylphenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone

2-(4-chloro-2-methylphenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 26381433) has the molecular formula C19H19ClF2N2O4S and a molecular weight of 444.89 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID26381433
Molecular FormulaC19H19ClF2N2O4S
Molecular Weight444.89 g/mol
Exact Mass444.07
IUPAC Name2-(4-chloro-2-methylphenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H19ClF2N2O4S/c1-13-10-14(20)2-4-17(13)28-12-19(25)23-6-8-24(9-7-23)29(26,27)18-5-3-15(21)11-16(18)22/h2-5,10-11H,6-9,12H2,1H3
InChIKeyYDFCMBDQSOPVGT-UHFFFAOYSA-N
XLogP2.84
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 9365418
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 25163298
4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32502691
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 71904240
2-(2,4-difluorophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 31892280
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 9240158
3-(3-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 39944808
2-(4-chloro-2-methylphenoxy)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 897056
2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 16583538
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 31860238
2-(4-chloro-2-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 92647753
2-(2,4-dichlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868377

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 26381433) is 2-(4-chloro-2-methylphenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone is Cc1cc(Cl)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is YDFCMBDQSOPVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N2O4S/c1-13-10-14(20)2-4-17(13)28-12-19(25)23-6-8-24(9-7-23)29(26,27)18-5-3-15(21)11-16(18)22/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(4-chloro-2-methylphenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 444.89 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 26381433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).