1-(4-tert-butylphenyl)sulfonyl-4-(3,4-difluorophenyl)piperazine

C20H24F2N2O2S — CID 113081441

IUPAC1-(4-tert-butylphenyl)sulfonyl-4-(3,4-difluorophenyl)piperazine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C20H24F2N2O2S/c1-20(2,3)15-4-7-17(8-5-15)27(25,26)24-12-10-23(11-13-24)16-6-9-18(21)19(22)14-16/h4-9,14H,10-13H2,1-3H3
InChIKeyCDAKJEYNJWKSEK-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.77
Rot. Bonds3

About 1-(4-tert-butylphenyl)sulfonyl-4-(3,4-difluorophenyl)piperazine

1-(4-tert-butylphenyl)sulfonyl-4-(3,4-difluorophenyl)piperazine (PubChem CID 113081441) has the molecular formula C20H24F2N2O2S and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-4-(3,4-difluorophenyl)piperazine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-4-(3,4-difluorophenyl)piperazine
PubChem CID113081441
Molecular FormulaC20H24F2N2O2S
Molecular Weight394.49 g/mol
Exact Mass394.15
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-4-(3,4-difluorophenyl)piperazine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C20H24F2N2O2S/c1-20(2,3)15-4-7-17(8-5-15)27(25,26)24-12-10-23(11-13-24)16-6-9-18(21)19(22)14-16/h4-9,14H,10-13H2,1-3H3
InChIKeyCDAKJEYNJWKSEK-UHFFFAOYSA-N
XLogP3.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 113081406
1-(3,4-difluorophenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 113081413
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991
1-(3,4-difluorophenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3700743
5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
CID 133352615
1-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 32937290
1-(4-chlorophenyl)-4-(4-fluoro-3-methylphenyl)sulfonylpiperazine
CID 113076680
1-(4-tert-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)piperazine
CID 2192290
2-[4-[4-(3-fluoro-4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659665
1-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-6-fluorophenyl]ethanone
CID 26449618
1-(4-fluoro-3-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 100695438

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-(3,4-difluorophenyl)piperazine?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-(3,4-difluorophenyl)piperazine (CID 113081441) is 1-(4-tert-butylphenyl)sulfonyl-4-(3,4-difluorophenyl)piperazine.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-4-(3,4-difluorophenyl)piperazine?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-4-(3,4-difluorophenyl)piperazine is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-4-(3,4-difluorophenyl)piperazine?
The InChIKey is CDAKJEYNJWKSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O2S/c1-20(2,3)15-4-7-17(8-5-15)27(25,26)24-12-10-23(11-13-24)16-6-9-18(21)19(22)14-16/h4-9,14H,10-13H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-4-(3,4-difluorophenyl)piperazine?
1-(4-tert-butylphenyl)sulfonyl-4-(3,4-difluorophenyl)piperazine has a molecular weight of 394.49 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-4-(3,4-difluorophenyl)piperazine is sourced from PubChem (CID 113081441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).