piperazin-4-ium-1-ylsulfonyl-[2-(trifluoromethyl)phenyl]azanide

C11H14F3N3O2S — CID 28527941

IUPACpiperazin-4-ium-1-ylsulfonyl-[2-(trifluoromethyl)phenyl]azanide
SMILESO=S(=O)([N-]c1ccccc1C(F)(F)F)N1CC[NH2+]CC1
InChIInChI=1S/C11H13F3N3O2S/c12-11(13,14)9-3-1-2-4-10(9)16-20(18,19)17-7-5-15-6-8-17/h1-4,15H,5-8H2/q-1/p+1
InChIKeyCRIGTKXRHVYUEC-UHFFFAOYSA-O
MW309.31 g/mol
LogP0.83
Rot. Bonds3

About piperazin-4-ium-1-ylsulfonyl-[2-(trifluoromethyl)phenyl]azanide

piperazin-4-ium-1-ylsulfonyl-[2-(trifluoromethyl)phenyl]azanide (PubChem CID 28527941) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is piperazin-4-ium-1-ylsulfonyl-[2-(trifluoromethyl)phenyl]azanide.

Molecular Properties

Compound Namepiperazin-4-ium-1-ylsulfonyl-[2-(trifluoromethyl)phenyl]azanide
PubChem CID28527941
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Namepiperazin-4-ium-1-ylsulfonyl-[2-(trifluoromethyl)phenyl]azanide
SMILESO=S(=O)([N-]c1ccccc1C(F)(F)F)N1CC[NH2+]CC1
InChIInChI=1S/C11H13F3N3O2S/c12-11(13,14)9-3-1-2-4-10(9)16-20(18,19)17-7-5-15-6-8-17/h1-4,15H,5-8H2/q-1/p+1
InChIKeyCRIGTKXRHVYUEC-UHFFFAOYSA-O
XLogP0.83
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of piperazin-4-ium-1-ylsulfonyl-[2-(trifluoromethyl)phenyl]azanide?
The IUPAC name of piperazin-4-ium-1-ylsulfonyl-[2-(trifluoromethyl)phenyl]azanide (CID 28527941) is piperazin-4-ium-1-ylsulfonyl-[2-(trifluoromethyl)phenyl]azanide.
What is the SMILES notation for piperazin-4-ium-1-ylsulfonyl-[2-(trifluoromethyl)phenyl]azanide?
The canonical SMILES for piperazin-4-ium-1-ylsulfonyl-[2-(trifluoromethyl)phenyl]azanide is O=S(=O)([N-]c1ccccc1C(F)(F)F)N1CC[NH2+]CC1.
What is the InChIKey of piperazin-4-ium-1-ylsulfonyl-[2-(trifluoromethyl)phenyl]azanide?
The InChIKey is CRIGTKXRHVYUEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13F3N3O2S/c12-11(13,14)9-3-1-2-4-10(9)16-20(18,19)17-7-5-15-6-8-17/h1-4,15H,5-8H2/q-1/p+1.
What are the key properties of piperazin-4-ium-1-ylsulfonyl-[2-(trifluoromethyl)phenyl]azanide?
piperazin-4-ium-1-ylsulfonyl-[2-(trifluoromethyl)phenyl]azanide has a molecular weight of 309.31 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-4-ium-1-ylsulfonyl-[2-(trifluoromethyl)phenyl]azanide is sourced from PubChem (CID 28527941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).