1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine-1,4-diium

C13H21FN2O2S+2 — CID 7061655

IUPAC1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine-1,4-diium
SMILESO=S(=O)(CC[NH+]1CC[NH2+]CC1)Cc1ccc(F)cc1
InChIInChI=1S/C13H19FN2O2S/c14-13-3-1-12(2-4-13)11-19(17,18)10-9-16-7-5-15-6-8-16/h1-4,15H,5-11H2/p+2
InChIKeyHYSTUIBXKUOWAX-UHFFFAOYSA-P
MW288.39 g/mol
LogP-1.80
Rot. Bonds5

About 1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine-1,4-diium

1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine-1,4-diium (PubChem CID 7061655) has the molecular formula C13H21FN2O2S+2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine-1,4-diium
PubChem CID7061655
Molecular FormulaC13H21FN2O2S+2
Molecular Weight288.39 g/mol
Exact Mass288.13
IUPAC Name1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine-1,4-diium
SMILESO=S(=O)(CC[NH+]1CC[NH2+]CC1)Cc1ccc(F)cc1
InChIInChI=1S/C13H19FN2O2S/c14-13-3-1-12(2-4-13)11-19(17,18)10-9-16-7-5-15-6-8-16/h1-4,15H,5-11H2/p+2
InChIKeyHYSTUIBXKUOWAX-UHFFFAOYSA-P
XLogP-1.80
TPSA55.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 5-1.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine-1,4-diium?
The IUPAC name of 1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine-1,4-diium (CID 7061655) is 1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine-1,4-diium?
The canonical SMILES for 1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine-1,4-diium is O=S(=O)(CC[NH+]1CC[NH2+]CC1)Cc1ccc(F)cc1.
What is the InChIKey of 1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine-1,4-diium?
The InChIKey is HYSTUIBXKUOWAX-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H19FN2O2S/c14-13-3-1-12(2-4-13)11-19(17,18)10-9-16-7-5-15-6-8-16/h1-4,15H,5-11H2/p+2.
What are the key properties of 1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine-1,4-diium?
1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine-1,4-diium has a molecular weight of 288.39 g/mol, XLogP of -1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine-1,4-diium is sourced from PubChem (CID 7061655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).