2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate

C14H14F3N5O6S — CID 154679377

IUPAC2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate
SMILESO=C(O)CNS(=O)(=O)CC[n+]1ccc(-c2ncccn2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H13N5O4S.C2HF3O2/c18-11(19)9-16-22(20,21)7-6-17-5-2-10(8-15-17)12-13-3-1-4-14-12;3-2(4,5)1(6)7/h1-5,8,16H,6-7,9H2;(H,6,7)
InChIKeyPXTUURSCSOGLPX-UHFFFAOYSA-N
MW437.36 g/mol
LogP-1.87
Rot. Bonds7

About 2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate

2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate (PubChem CID 154679377) has the molecular formula C14H14F3N5O6S and a molecular weight of 437.36 g/mol. Its IUPAC name is 2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate
PubChem CID154679377
Molecular FormulaC14H14F3N5O6S
Molecular Weight437.36 g/mol
Exact Mass437.06
IUPAC Name2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate
SMILESO=C(O)CNS(=O)(=O)CC[n+]1ccc(-c2ncccn2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H13N5O4S.C2HF3O2/c18-11(19)9-16-22(20,21)7-6-17-5-2-10(8-15-17)12-13-3-1-4-14-12;3-2(4,5)1(6)7/h1-5,8,16H,6-7,9H2;(H,6,7)
InChIKeyPXTUURSCSOGLPX-UHFFFAOYSA-N
XLogP-1.87
TPSA166.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 5-1.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate?
The IUPAC name of 2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate (CID 154679377) is 2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate is O=C(O)CNS(=O)(=O)CC[n+]1ccc(-c2ncccn2)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate?
The InChIKey is PXTUURSCSOGLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4S.C2HF3O2/c18-11(19)9-16-22(20,21)7-6-17-5-2-10(8-15-17)12-13-3-1-4-14-12;3-2(4,5)1(6)7/h1-5,8,16H,6-7,9H2;(H,6,7).
What are the key properties of 2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate?
2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate has a molecular weight of 437.36 g/mol, XLogP of -1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 154679377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).