1-cyano-2-[[4-(4-cyanophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

C21H16N6O2S — CID 56928257

IUPAC1-cyano-2-[[4-(4-cyanophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccc(C#N)cc2)cc1)Nc1ccncc1
InChIInChI=1S/C21H16N6O2S/c22-13-16-1-5-19(6-2-16)30(28,29)20-7-3-17(4-8-20)14-25-21(26-15-23)27-18-9-11-24-12-10-18/h1-12H,14H2,(H2,24,25,26,27)
InChIKeyZJOJRTJQHLCYQK-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.82
Rot. Bonds5

About 1-cyano-2-[[4-(4-cyanophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

1-cyano-2-[[4-(4-cyanophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (PubChem CID 56928257) has the molecular formula C21H16N6O2S and a molecular weight of 416.47 g/mol. Its IUPAC name is 1-cyano-2-[[4-(4-cyanophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[[4-(4-cyanophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
PubChem CID56928257
Molecular FormulaC21H16N6O2S
Molecular Weight416.47 g/mol
Exact Mass416.11
IUPAC Name1-cyano-2-[[4-(4-cyanophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccc(C#N)cc2)cc1)Nc1ccncc1
InChIInChI=1S/C21H16N6O2S/c22-13-16-1-5-19(6-2-16)30(28,29)20-7-3-17(4-8-20)14-25-21(26-15-23)27-18-9-11-24-12-10-18/h1-12H,14H2,(H2,24,25,26,27)
InChIKeyZJOJRTJQHLCYQK-UHFFFAOYSA-N
XLogP2.82
TPSA131.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.82
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-2-[[4-(4-cyanophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[[4-(4-cyanophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (CID 56928257) is 1-cyano-2-[[4-(4-cyanophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[[4-(4-cyanophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[[4-(4-cyanophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccc(C#N)cc2)cc1)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[[4-(4-cyanophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The InChIKey is ZJOJRTJQHLCYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2S/c22-13-16-1-5-19(6-2-16)30(28,29)20-7-3-17(4-8-20)14-25-21(26-15-23)27-18-9-11-24-12-10-18/h1-12H,14H2,(H2,24,25,26,27).
What are the key properties of 1-cyano-2-[[4-(4-cyanophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[[4-(4-cyanophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine has a molecular weight of 416.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[[4-(4-cyanophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 56928257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).