1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine

C18H22N2O5S2 — CID 55559198

IUPAC1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3cccc(S(C)(=O)=O)c3)CC2)cc1
InChIInChI=1S/C18H22N2O5S2/c1-25-16-8-6-15(7-9-16)19-10-12-20(13-11-19)27(23,24)18-5-3-4-17(14-18)26(2,21)22/h3-9,14H,10-13H2,1-2H3
InChIKeyOYQZWBUOAQMYRK-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.61
Rot. Bonds5

About 1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine

1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine (PubChem CID 55559198) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine
PubChem CID55559198
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC Name1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3cccc(S(C)(=O)=O)c3)CC2)cc1
InChIInChI=1S/C18H22N2O5S2/c1-25-16-8-6-15(7-9-16)19-10-12-20(13-11-19)27(23,24)18-5-3-4-17(14-18)26(2,21)22/h3-9,14H,10-13H2,1-2H3
InChIKeyOYQZWBUOAQMYRK-UHFFFAOYSA-N
XLogP1.61
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine
CID 2995650
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2478081
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
1-(4-methoxyphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 1288689
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756188
1-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazine
CID 1166949
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
1-(3-methylsulfonylphenyl)sulfonylazepane
CID 6457455
1-(4-methoxyphenyl)-4-(2-methoxyphenyl)sulfonylpiperazine
CID 51109656

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine (CID 55559198) is 1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine is COc1ccc(N2CCN(S(=O)(=O)c3cccc(S(C)(=O)=O)c3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine?
The InChIKey is OYQZWBUOAQMYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S2/c1-25-16-8-6-15(7-9-16)19-10-12-20(13-11-19)27(23,24)18-5-3-4-17(14-18)26(2,21)22/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine?
1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine has a molecular weight of 410.52 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine is sourced from PubChem (CID 55559198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).