N-(6-piperazin-1-ium-1-ylpyridazin-3-yl)methanesulfonamide;2,2,2-trifluoroacetate

C11H16F3N5O4S — CID 159049657

IUPACN-(6-piperazin-1-ium-1-ylpyridazin-3-yl)methanesulfonamide;2,2,2-trifluoroacetate
SMILESCS(=O)(=O)Nc1ccc([NH+]2CCNCC2)nn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H15N5O2S.C2HF3O2/c1-17(15,16)13-8-2-3-9(12-11-8)14-6-4-10-5-7-14;3-2(4,5)1(6)7/h2-3,10H,4-7H2,1H3,(H,11,13);(H,6,7)
InChIKeyJXCIRDXEJNEMSL-UHFFFAOYSA-N
MW371.34 g/mol
LogP-2.73
Rot. Bonds3

About N-(6-piperazin-1-ium-1-ylpyridazin-3-yl)methanesulfonamide;2,2,2-trifluoroacetate

N-(6-piperazin-1-ium-1-ylpyridazin-3-yl)methanesulfonamide;2,2,2-trifluoroacetate (PubChem CID 159049657) has the molecular formula C11H16F3N5O4S and a molecular weight of 371.34 g/mol. Its IUPAC name is N-(6-piperazin-1-ium-1-ylpyridazin-3-yl)methanesulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-(6-piperazin-1-ium-1-ylpyridazin-3-yl)methanesulfonamide;2,2,2-trifluoroacetate
PubChem CID159049657
Molecular FormulaC11H16F3N5O4S
Molecular Weight371.34 g/mol
Exact Mass371.09
IUPAC NameN-(6-piperazin-1-ium-1-ylpyridazin-3-yl)methanesulfonamide;2,2,2-trifluoroacetate
SMILESCS(=O)(=O)Nc1ccc([NH+]2CCNCC2)nn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H15N5O2S.C2HF3O2/c1-17(15,16)13-8-2-3-9(12-11-8)14-6-4-10-5-7-14;3-2(4,5)1(6)7/h2-3,10H,4-7H2,1H3,(H,11,13);(H,6,7)
InChIKeyJXCIRDXEJNEMSL-UHFFFAOYSA-N
XLogP-2.73
TPSA128.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 5-2.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-piperazin-1-ium-1-ylpyridazin-3-yl)methanesulfonamide;2,2,2-trifluoroacetate?
The IUPAC name of N-(6-piperazin-1-ium-1-ylpyridazin-3-yl)methanesulfonamide;2,2,2-trifluoroacetate (CID 159049657) is N-(6-piperazin-1-ium-1-ylpyridazin-3-yl)methanesulfonamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-(6-piperazin-1-ium-1-ylpyridazin-3-yl)methanesulfonamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-(6-piperazin-1-ium-1-ylpyridazin-3-yl)methanesulfonamide;2,2,2-trifluoroacetate is CS(=O)(=O)Nc1ccc([NH+]2CCNCC2)nn1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-(6-piperazin-1-ium-1-ylpyridazin-3-yl)methanesulfonamide;2,2,2-trifluoroacetate?
The InChIKey is JXCIRDXEJNEMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2S.C2HF3O2/c1-17(15,16)13-8-2-3-9(12-11-8)14-6-4-10-5-7-14;3-2(4,5)1(6)7/h2-3,10H,4-7H2,1H3,(H,11,13);(H,6,7).
What are the key properties of N-(6-piperazin-1-ium-1-ylpyridazin-3-yl)methanesulfonamide;2,2,2-trifluoroacetate?
N-(6-piperazin-1-ium-1-ylpyridazin-3-yl)methanesulfonamide;2,2,2-trifluoroacetate has a molecular weight of 371.34 g/mol, XLogP of -2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-piperazin-1-ium-1-ylpyridazin-3-yl)methanesulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 159049657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).