1-(4-tert-butylphenyl)sulfonyl-4-(2-methylsulfanylphenyl)piperazine

C21H28N2O2S2 — CID 4996297

IUPAC1-(4-tert-butylphenyl)sulfonyl-4-(2-methylsulfanylphenyl)piperazine
SMILESCSc1ccccc1N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H28N2O2S2/c1-21(2,3)17-9-11-18(12-10-17)27(24,25)23-15-13-22(14-16-23)19-7-5-6-8-20(19)26-4/h5-12H,13-16H2,1-4H3
InChIKeyBGGHOTHFEPDHJX-UHFFFAOYSA-N
MW404.60 g/mol
LogP4.22
Rot. Bonds4

About 1-(4-tert-butylphenyl)sulfonyl-4-(2-methylsulfanylphenyl)piperazine

1-(4-tert-butylphenyl)sulfonyl-4-(2-methylsulfanylphenyl)piperazine (PubChem CID 4996297) has the molecular formula C21H28N2O2S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-4-(2-methylsulfanylphenyl)piperazine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-4-(2-methylsulfanylphenyl)piperazine
PubChem CID4996297
Molecular FormulaC21H28N2O2S2
Molecular Weight404.60 g/mol
Exact Mass404.16
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-4-(2-methylsulfanylphenyl)piperazine
SMILESCSc1ccccc1N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H28N2O2S2/c1-21(2,3)17-9-11-18(12-10-17)27(24,25)23-15-13-22(14-16-23)19-7-5-6-8-20(19)26-4/h5-12H,13-16H2,1-4H3
InChIKeyBGGHOTHFEPDHJX-UHFFFAOYSA-N
XLogP4.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)sulfonyl-4-(2-methylsulfanylphenyl)piperazine
CID 3756255
1-(2-methylsulfanylphenyl)-4-methylsulfonylpiperazine
CID 3824582
1-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-6-fluorophenyl]ethanone
CID 26449618
1-(2-methylsulfanylphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 3482841
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
1-(4-tert-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)piperazine
CID 2192290
N-(4-tert-butylphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide
CID 3690834
1-(4-tert-butylphenyl)sulfonyl-4-(3,4-difluorophenyl)piperazine
CID 113081441
1-(2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 674120
1-(4-tert-butylphenyl)sulfonyl-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine
CID 19684674
1-(benzenesulfonyl)-4-(2-propan-2-ylphenyl)piperazine
CID 113076137
1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-(2-methylsulfanylphenyl)piperazine?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-(2-methylsulfanylphenyl)piperazine (CID 4996297) is 1-(4-tert-butylphenyl)sulfonyl-4-(2-methylsulfanylphenyl)piperazine.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-4-(2-methylsulfanylphenyl)piperazine?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-4-(2-methylsulfanylphenyl)piperazine is CSc1ccccc1N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-4-(2-methylsulfanylphenyl)piperazine?
The InChIKey is BGGHOTHFEPDHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S2/c1-21(2,3)17-9-11-18(12-10-17)27(24,25)23-15-13-22(14-16-23)19-7-5-6-8-20(19)26-4/h5-12H,13-16H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-4-(2-methylsulfanylphenyl)piperazine?
1-(4-tert-butylphenyl)sulfonyl-4-(2-methylsulfanylphenyl)piperazine has a molecular weight of 404.60 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-4-(2-methylsulfanylphenyl)piperazine is sourced from PubChem (CID 4996297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).