1-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-6-fluorophenyl]ethanone

C22H27FN2O3S — CID 26449618

IUPAC1-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-6-fluorophenyl]ethanone
SMILESCC(=O)c1c(F)cccc1N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H27FN2O3S/c1-16(26)21-19(23)6-5-7-20(21)24-12-14-25(15-13-24)29(27,28)18-10-8-17(9-11-18)22(2,3)4/h5-11H,12-15H2,1-4H3
InChIKeyNLGXRBFULQBJSH-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.84
Rot. Bonds4

About 1-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-6-fluorophenyl]ethanone

1-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-6-fluorophenyl]ethanone (PubChem CID 26449618) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is 1-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-6-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-6-fluorophenyl]ethanone
PubChem CID26449618
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name1-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-6-fluorophenyl]ethanone
SMILESCC(=O)c1c(F)cccc1N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H27FN2O3S/c1-16(26)21-19(23)6-5-7-20(21)24-12-14-25(15-13-24)29(27,28)18-10-8-17(9-11-18)22(2,3)4/h5-11H,12-15H2,1-4H3
InChIKeyNLGXRBFULQBJSH-UHFFFAOYSA-N
XLogP3.84
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butylphenyl)sulfonyl-4-(2-methylsulfanylphenyl)piperazine
CID 4996297
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
1-[4-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 55636005
1-(4-tert-butylphenyl)sulfonyl-4-(3,4-difluorophenyl)piperazine
CID 113081441
1-(2-fluoro-6-thiomorpholin-4-ylphenyl)ethanone
CID 28787522
1-[2-fluoro-6-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]phenyl]ethanone
CID 125130888
1-[4-(2-acetyl-3-fluorophenyl)piperazin-1-yl]propan-1-one
CID 133285215
1-[2-fluoro-6-(4-propylazepan-1-yl)phenyl]ethanone
CID 62076817
1-[2-fluoro-6-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 133314802
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one
CID 110665639
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 108567599
1-(4-tert-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)piperazine
CID 2192290

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-6-fluorophenyl]ethanone?
The IUPAC name of 1-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-6-fluorophenyl]ethanone (CID 26449618) is 1-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-6-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-6-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-6-fluorophenyl]ethanone is CC(=O)c1c(F)cccc1N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-6-fluorophenyl]ethanone?
The InChIKey is NLGXRBFULQBJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-16(26)21-19(23)6-5-7-20(21)24-12-14-25(15-13-24)29(27,28)18-10-8-17(9-11-18)22(2,3)4/h5-11H,12-15H2,1-4H3.
What are the key properties of 1-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-6-fluorophenyl]ethanone?
1-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-6-fluorophenyl]ethanone has a molecular weight of 418.53 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-6-fluorophenyl]ethanone is sourced from PubChem (CID 26449618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).