1,4-bis[2-(benzenesulfonyl)ethyl]piperazine-1,4-diium

C20H28N2O4S2+2 — CID 7201585

IUPAC1,4-bis[2-(benzenesulfonyl)ethyl]piperazine-1,4-diium
SMILESO=S(=O)(CC[NH+]1CC[NH+](CCS(=O)(=O)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C20H26N2O4S2/c23-27(24,19-7-3-1-4-8-19)17-15-21-11-13-22(14-12-21)16-18-28(25,26)20-9-5-2-6-10-20/h1-10H,11-18H2/p+2
InChIKeyWGFMMJBLXXZILY-UHFFFAOYSA-P
MW424.59 g/mol
LogP-1.28
Rot. Bonds8

About 1,4-bis[2-(benzenesulfonyl)ethyl]piperazine-1,4-diium

1,4-bis[2-(benzenesulfonyl)ethyl]piperazine-1,4-diium (PubChem CID 7201585) has the molecular formula C20H28N2O4S2+2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 1,4-bis[2-(benzenesulfonyl)ethyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1,4-bis[2-(benzenesulfonyl)ethyl]piperazine-1,4-diium
PubChem CID7201585
Molecular FormulaC20H28N2O4S2+2
Molecular Weight424.59 g/mol
Exact Mass424.15
IUPAC Name1,4-bis[2-(benzenesulfonyl)ethyl]piperazine-1,4-diium
SMILESO=S(=O)(CC[NH+]1CC[NH+](CCS(=O)(=O)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C20H26N2O4S2/c23-27(24,19-7-3-1-4-8-19)17-15-21-11-13-22(14-12-21)16-18-28(25,26)20-9-5-2-6-10-20/h1-10H,11-18H2/p+2
InChIKeyWGFMMJBLXXZILY-UHFFFAOYSA-P
XLogP-1.28
TPSA77.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-(benzenesulfonyl)ethyl]piperazine-1,4-diium?
The IUPAC name of 1,4-bis[2-(benzenesulfonyl)ethyl]piperazine-1,4-diium (CID 7201585) is 1,4-bis[2-(benzenesulfonyl)ethyl]piperazine-1,4-diium.
What is the SMILES notation for 1,4-bis[2-(benzenesulfonyl)ethyl]piperazine-1,4-diium?
The canonical SMILES for 1,4-bis[2-(benzenesulfonyl)ethyl]piperazine-1,4-diium is O=S(=O)(CC[NH+]1CC[NH+](CCS(=O)(=O)c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 1,4-bis[2-(benzenesulfonyl)ethyl]piperazine-1,4-diium?
The InChIKey is WGFMMJBLXXZILY-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H26N2O4S2/c23-27(24,19-7-3-1-4-8-19)17-15-21-11-13-22(14-12-21)16-18-28(25,26)20-9-5-2-6-10-20/h1-10H,11-18H2/p+2.
What are the key properties of 1,4-bis[2-(benzenesulfonyl)ethyl]piperazine-1,4-diium?
1,4-bis[2-(benzenesulfonyl)ethyl]piperazine-1,4-diium has a molecular weight of 424.59 g/mol, XLogP of -1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-(benzenesulfonyl)ethyl]piperazine-1,4-diium is sourced from PubChem (CID 7201585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).