1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine

C20H25FN2O5S — CID 654398

IUPAC1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
SMILESCOc1cc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C20H25FN2O5S/c1-26-18-12-15(13-19(27-2)20(18)28-3)14-22-8-10-23(11-9-22)29(24,25)17-6-4-16(21)5-7-17/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyZYFMWFAHMIIYSD-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.36
Rot. Bonds7

About 1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine

1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine (PubChem CID 654398) has the molecular formula C20H25FN2O5S and a molecular weight of 424.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
PubChem CID654398
Molecular FormulaC20H25FN2O5S
Molecular Weight424.49 g/mol
Exact Mass424.15
IUPAC Name1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
SMILESCOc1cc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C20H25FN2O5S/c1-26-18-12-15(13-19(27-2)20(18)28-3)14-22-8-10-23(11-9-22)29(24,25)17-6-4-16(21)5-7-17/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyZYFMWFAHMIIYSD-UHFFFAOYSA-N
XLogP2.36
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine (CID 654398) is 1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine is COc1cc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine?
The InChIKey is ZYFMWFAHMIIYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O5S/c1-26-18-12-15(13-19(27-2)20(18)28-3)14-22-8-10-23(11-9-22)29(24,25)17-6-4-16(21)5-7-17/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine?
1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine has a molecular weight of 424.49 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 654398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).