1-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-4-ethylpiperazine

C23H30F2N4O5S2 — CID 46088911

IUPAC1-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-4-ethylpiperazine
SMILESCCN1CCN(S(=O)(=O)c2ccc(OC)c(N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)c2)CC1
InChIInChI=1S/C23H30F2N4O5S2/c1-3-26-9-13-28(14-10-26)35(30,31)18-7-8-22(34-2)21(17-18)27-11-15-29(16-12-27)36(32,33)23-19(24)5-4-6-20(23)25/h4-8,17H,3,9-16H2,1-2H3
InChIKeyVBWCRWYOEPZTPE-UHFFFAOYSA-N
MW544.65 g/mol
LogP1.81
Rot. Bonds7

About 1-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-4-ethylpiperazine

1-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-4-ethylpiperazine (PubChem CID 46088911) has the molecular formula C23H30F2N4O5S2 and a molecular weight of 544.65 g/mol. Its IUPAC name is 1-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-4-ethylpiperazine.

Molecular Properties

Compound Name1-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-4-ethylpiperazine
PubChem CID46088911
Molecular FormulaC23H30F2N4O5S2
Molecular Weight544.65 g/mol
Exact Mass544.16
IUPAC Name1-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-4-ethylpiperazine
SMILESCCN1CCN(S(=O)(=O)c2ccc(OC)c(N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)c2)CC1
InChIInChI=1S/C23H30F2N4O5S2/c1-3-26-9-13-28(14-10-26)35(30,31)18-7-8-22(34-2)21(17-18)27-11-15-29(16-12-27)36(32,33)23-19(24)5-4-6-20(23)25/h4-8,17H,3,9-16H2,1-2H3
InChIKeyVBWCRWYOEPZTPE-UHFFFAOYSA-N
XLogP1.81
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-4-ethylpiperazine?
The IUPAC name of 1-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-4-ethylpiperazine (CID 46088911) is 1-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-4-ethylpiperazine.
What is the SMILES notation for 1-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-4-ethylpiperazine?
The canonical SMILES for 1-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-4-ethylpiperazine is CCN1CCN(S(=O)(=O)c2ccc(OC)c(N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)c2)CC1.
What is the InChIKey of 1-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-4-ethylpiperazine?
The InChIKey is VBWCRWYOEPZTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O5S2/c1-3-26-9-13-28(14-10-26)35(30,31)18-7-8-22(34-2)21(17-18)27-11-15-29(16-12-27)36(32,33)23-19(24)5-4-6-20(23)25/h4-8,17H,3,9-16H2,1-2H3.
What are the key properties of 1-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-4-ethylpiperazine?
1-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-4-ethylpiperazine has a molecular weight of 544.65 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-4-ethylpiperazine is sourced from PubChem (CID 46088911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).