1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

C22H26F2N2O4S — CID 26204343

IUPAC1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1
InChIInChI=1S/C22H26F2N2O4S/c1-15(2)18-6-4-16(3)12-21(18)30-14-22(27)25-8-10-26(11-9-25)31(28,29)17-5-7-19(23)20(24)13-17/h4-7,12-13,15H,8-11,14H2,1-3H3
InChIKeyZWVGHZWTFUSGJP-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.31
Rot. Bonds6

About 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (PubChem CID 26204343) has the molecular formula C22H26F2N2O4S and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
PubChem CID26204343
Molecular FormulaC22H26F2N2O4S
Molecular Weight452.52 g/mol
Exact Mass452.16
IUPAC Name1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1
InChIInChI=1S/C22H26F2N2O4S/c1-15(2)18-6-4-16(3)12-21(18)30-14-22(27)25-8-10-26(11-9-25)31(28,29)17-5-7-19(23)20(24)13-17/h4-7,12-13,15H,8-11,14H2,1-3H3
InChIKeyZWVGHZWTFUSGJP-UHFFFAOYSA-N
XLogP3.31
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
CID 17110281
2-(2,4-difluorophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 31892280
2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9094602
4-methyl-1-[4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pentan-1-one
CID 60548006
2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 78947069
2-[2-[(1R)-1-hydroxyethyl]-5-methylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 63650745
2-[2-(1-hydroxyethyl)-5-methylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 63650116
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 38700227
1-[4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496771
2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 24543647
2-(2-methoxy-4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
CID 31137141
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 46489797

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (CID 26204343) is 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is Cc1ccc(C(C)C)c(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1.
What is the InChIKey of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The InChIKey is ZWVGHZWTFUSGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O4S/c1-15(2)18-6-4-16(3)12-21(18)30-14-22(27)25-8-10-26(11-9-25)31(28,29)17-5-7-19(23)20(24)13-17/h4-7,12-13,15H,8-11,14H2,1-3H3.
What are the key properties of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone has a molecular weight of 452.52 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 26204343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).