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

C21H16F3N5O2S — CID 56928467

IUPAC1-cyano-3-pyridin-4-yl-2-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]guanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)Nc1ccncc1
InChIInChI=1S/C21H16F3N5O2S/c22-21(23,24)16-3-7-19(8-4-16)32(30,31)18-5-1-15(2-6-18)13-27-20(28-14-25)29-17-9-11-26-12-10-17/h1-12H,13H2,(H2,26,27,28,29)
InChIKeyZWOCWGOIIZOBKH-UHFFFAOYSA-N
MW459.45 g/mol
LogP3.97
Rot. Bonds5

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

1-cyano-3-pyridin-4-yl-2-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]guanidine (PubChem CID 56928467) has the molecular formula C21H16F3N5O2S and a molecular weight of 459.45 g/mol. Its IUPAC name is 1-cyano-3-pyridin-4-yl-2-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]guanidine.

Molecular Properties

Compound Name1-cyano-3-pyridin-4-yl-2-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]guanidine
PubChem CID56928467
Molecular FormulaC21H16F3N5O2S
Molecular Weight459.45 g/mol
Exact Mass459.10
IUPAC Name1-cyano-3-pyridin-4-yl-2-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]guanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)Nc1ccncc1
InChIInChI=1S/C21H16F3N5O2S/c22-21(23,24)16-3-7-19(8-4-16)32(30,31)18-5-1-15(2-6-18)13-27-20(28-14-25)29-17-9-11-26-12-10-17/h1-12H,13H2,(H2,26,27,28,29)
InChIKeyZWOCWGOIIZOBKH-UHFFFAOYSA-N
XLogP3.97
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]guanidine?
The IUPAC name of 1-cyano-3-pyridin-4-yl-2-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]guanidine (CID 56928467) is 1-cyano-3-pyridin-4-yl-2-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]guanidine.
What is the SMILES notation for 1-cyano-3-pyridin-4-yl-2-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]guanidine?
The canonical SMILES for 1-cyano-3-pyridin-4-yl-2-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]guanidine is N#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)Nc1ccncc1.
What is the InChIKey of 1-cyano-3-pyridin-4-yl-2-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]guanidine?
The InChIKey is ZWOCWGOIIZOBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2S/c22-21(23,24)16-3-7-19(8-4-16)32(30,31)18-5-1-15(2-6-18)13-27-20(28-14-25)29-17-9-11-26-12-10-17/h1-12H,13H2,(H2,26,27,28,29).
What are the key properties of 1-cyano-3-pyridin-4-yl-2-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]guanidine?
1-cyano-3-pyridin-4-yl-2-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]guanidine has a molecular weight of 459.45 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-pyridin-4-yl-2-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]guanidine is sourced from PubChem (CID 56928467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).