1-(2-methylsulfanylphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine

C21H28N2O2S2 — CID 3482841

IUPAC1-(2-methylsulfanylphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
SMILESCSc1ccccc1N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1
InChIInChI=1S/C21H28N2O2S2/c1-15-14-16(2)18(4)21(17(15)3)27(24,25)23-12-10-22(11-13-23)19-8-6-7-9-20(19)26-5/h6-9,14H,10-13H2,1-5H3
InChIKeyVSCKUZGLEQFNSK-UHFFFAOYSA-N
MW404.60 g/mol
LogP4.15
Rot. Bonds4

About 1-(2-methylsulfanylphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine

1-(2-methylsulfanylphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine (PubChem CID 3482841) has the molecular formula C21H28N2O2S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
PubChem CID3482841
Molecular FormulaC21H28N2O2S2
Molecular Weight404.60 g/mol
Exact Mass404.16
IUPAC Name1-(2-methylsulfanylphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
SMILESCSc1ccccc1N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1
InChIInChI=1S/C21H28N2O2S2/c1-15-14-16(2)18(4)21(17(15)3)27(24,25)23-12-10-22(11-13-23)19-8-6-7-9-20(19)26-5/h6-9,14H,10-13H2,1-5H3
InChIKeyVSCKUZGLEQFNSK-UHFFFAOYSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(2-methylsulfanylphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine (CID 3482841) is 1-(2-methylsulfanylphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(2-methylsulfanylphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine is CSc1ccccc1N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1.
What is the InChIKey of 1-(2-methylsulfanylphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine?
The InChIKey is VSCKUZGLEQFNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S2/c1-15-14-16(2)18(4)21(17(15)3)27(24,25)23-12-10-22(11-13-23)19-8-6-7-9-20(19)26-5/h6-9,14H,10-13H2,1-5H3.
What are the key properties of 1-(2-methylsulfanylphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine?
1-(2-methylsulfanylphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine has a molecular weight of 404.60 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine is sourced from PubChem (CID 3482841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).