1-methyl-4-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]sulfonylpiperazine

C16H26N4O6S3 — CID 55621350

IUPAC1-methyl-4-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]sulfonylpiperazine
SMILESCN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(S(C)(=O)=O)c3)CC2)CC1
InChIInChI=1S/C16H26N4O6S3/c1-17-6-8-19(9-7-17)29(25,26)20-12-10-18(11-13-20)28(23,24)16-5-3-4-15(14-16)27(2,21)22/h3-5,14H,6-13H2,1-2H3
InChIKeyVIBJGAGXLFETSI-UHFFFAOYSA-N
MW466.61 g/mol
LogP-1.11
Rot. Bonds5

About 1-methyl-4-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]sulfonylpiperazine

1-methyl-4-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]sulfonylpiperazine (PubChem CID 55621350) has the molecular formula C16H26N4O6S3 and a molecular weight of 466.61 g/mol. Its IUPAC name is 1-methyl-4-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]sulfonylpiperazine.

Molecular Properties

Compound Name1-methyl-4-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]sulfonylpiperazine
PubChem CID55621350
Molecular FormulaC16H26N4O6S3
Molecular Weight466.61 g/mol
Exact Mass466.10
IUPAC Name1-methyl-4-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]sulfonylpiperazine
SMILESCN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(S(C)(=O)=O)c3)CC2)CC1
InChIInChI=1S/C16H26N4O6S3/c1-17-6-8-19(9-7-17)29(25,26)20-12-10-18(11-13-20)28(23,24)16-5-3-4-15(14-16)27(2,21)22/h3-5,14H,6-13H2,1-2H3
InChIKeyVIBJGAGXLFETSI-UHFFFAOYSA-N
XLogP-1.11
TPSA115.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 5-1.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 6457455
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CID 697906
1-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine
CID 2995650
1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine
CID 55559198
1-methyl-4-naphthalen-2-ylsulfonylpiperazine
CID 872090
[4-(benzenesulfonyl)piperazin-1-yl]-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 55339492
1-(3-tert-butylphenyl)sulfonylaziridine
CID 89308656
N-ethyl-1-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanamine
CID 43506710
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-[3-(4-ethyl-3-fluorophenyl)phenyl]sulfonyl-4-methylpiperazine
CID 130252631

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]sulfonylpiperazine?
The IUPAC name of 1-methyl-4-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]sulfonylpiperazine (CID 55621350) is 1-methyl-4-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]sulfonylpiperazine.
What is the SMILES notation for 1-methyl-4-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]sulfonylpiperazine?
The canonical SMILES for 1-methyl-4-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]sulfonylpiperazine is CN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(S(C)(=O)=O)c3)CC2)CC1.
What is the InChIKey of 1-methyl-4-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]sulfonylpiperazine?
The InChIKey is VIBJGAGXLFETSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O6S3/c1-17-6-8-19(9-7-17)29(25,26)20-12-10-18(11-13-20)28(23,24)16-5-3-4-15(14-16)27(2,21)22/h3-5,14H,6-13H2,1-2H3.
What are the key properties of 1-methyl-4-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]sulfonylpiperazine?
1-methyl-4-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]sulfonylpiperazine has a molecular weight of 466.61 g/mol, XLogP of -1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]sulfonylpiperazine is sourced from PubChem (CID 55621350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).