1-cyano-3-pyridin-4-yl-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]guanidine

C21H16F3N5O3S — CID 56929167

IUPAC1-cyano-3-pyridin-4-yl-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]guanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)Nc1ccncc1
InChIInChI=1S/C21H16F3N5O3S/c22-21(23,24)32-17-2-1-3-19(12-17)33(30,31)18-6-4-15(5-7-18)13-27-20(28-14-25)29-16-8-10-26-11-9-16/h1-12H,13H2,(H2,26,27,28,29)
InChIKeyOSHZYJJYBZWSLR-UHFFFAOYSA-N
MW475.45 g/mol
LogP3.85
Rot. Bonds6

About 1-cyano-3-pyridin-4-yl-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]guanidine

1-cyano-3-pyridin-4-yl-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]guanidine (PubChem CID 56929167) has the molecular formula C21H16F3N5O3S and a molecular weight of 475.45 g/mol. Its IUPAC name is 1-cyano-3-pyridin-4-yl-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]guanidine.

Molecular Properties

Compound Name1-cyano-3-pyridin-4-yl-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]guanidine
PubChem CID56929167
Molecular FormulaC21H16F3N5O3S
Molecular Weight475.45 g/mol
Exact Mass475.09
IUPAC Name1-cyano-3-pyridin-4-yl-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]guanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)Nc1ccncc1
InChIInChI=1S/C21H16F3N5O3S/c22-21(23,24)32-17-2-1-3-19(12-17)33(30,31)18-6-4-15(5-7-18)13-27-20(28-14-25)29-16-8-10-26-11-9-16/h1-12H,13H2,(H2,26,27,28,29)
InChIKeyOSHZYJJYBZWSLR-UHFFFAOYSA-N
XLogP3.85
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-pyridin-4-yl-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]guanidine?
The IUPAC name of 1-cyano-3-pyridin-4-yl-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]guanidine (CID 56929167) is 1-cyano-3-pyridin-4-yl-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]guanidine.
What is the SMILES notation for 1-cyano-3-pyridin-4-yl-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]guanidine?
The canonical SMILES for 1-cyano-3-pyridin-4-yl-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]guanidine is N#CN/C(=N\Cc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)Nc1ccncc1.
What is the InChIKey of 1-cyano-3-pyridin-4-yl-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]guanidine?
The InChIKey is OSHZYJJYBZWSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3S/c22-21(23,24)32-17-2-1-3-19(12-17)33(30,31)18-6-4-15(5-7-18)13-27-20(28-14-25)29-16-8-10-26-11-9-16/h1-12H,13H2,(H2,26,27,28,29).
What are the key properties of 1-cyano-3-pyridin-4-yl-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]guanidine?
1-cyano-3-pyridin-4-yl-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]guanidine has a molecular weight of 475.45 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-pyridin-4-yl-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]guanidine is sourced from PubChem (CID 56929167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).