1-cyano-3-pyridin-4-yl-2-[(4-pyridin-3-ylsulfonylphenyl)methyl]guanidine

C19H16N6O2S — CID 56928784

IUPAC1-cyano-3-pyridin-4-yl-2-[(4-pyridin-3-ylsulfonylphenyl)methyl]guanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2cccnc2)cc1)Nc1ccncc1
InChIInChI=1S/C19H16N6O2S/c20-14-24-19(25-16-7-10-21-11-8-16)23-12-15-3-5-17(6-4-15)28(26,27)18-2-1-9-22-13-18/h1-11,13H,12H2,(H2,21,23,24,25)
InChIKeyNNELADUJXNDUKA-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.35
Rot. Bonds5

About 1-cyano-3-pyridin-4-yl-2-[(4-pyridin-3-ylsulfonylphenyl)methyl]guanidine

1-cyano-3-pyridin-4-yl-2-[(4-pyridin-3-ylsulfonylphenyl)methyl]guanidine (PubChem CID 56928784) has the molecular formula C19H16N6O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is 1-cyano-3-pyridin-4-yl-2-[(4-pyridin-3-ylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-cyano-3-pyridin-4-yl-2-[(4-pyridin-3-ylsulfonylphenyl)methyl]guanidine
PubChem CID56928784
Molecular FormulaC19H16N6O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC Name1-cyano-3-pyridin-4-yl-2-[(4-pyridin-3-ylsulfonylphenyl)methyl]guanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2cccnc2)cc1)Nc1ccncc1
InChIInChI=1S/C19H16N6O2S/c20-14-24-19(25-16-7-10-21-11-8-16)23-12-15-3-5-17(6-4-15)28(26,27)18-2-1-9-22-13-18/h1-11,13H,12H2,(H2,21,23,24,25)
InChIKeyNNELADUJXNDUKA-UHFFFAOYSA-N
XLogP2.35
TPSA120.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.35
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-pyridin-3-ylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 1-cyano-3-pyridin-4-yl-2-[(4-pyridin-3-ylsulfonylphenyl)methyl]guanidine (CID 56928784) is 1-cyano-3-pyridin-4-yl-2-[(4-pyridin-3-ylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 1-cyano-3-pyridin-4-yl-2-[(4-pyridin-3-ylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 1-cyano-3-pyridin-4-yl-2-[(4-pyridin-3-ylsulfonylphenyl)methyl]guanidine is N#CN/C(=N\Cc1ccc(S(=O)(=O)c2cccnc2)cc1)Nc1ccncc1.
What is the InChIKey of 1-cyano-3-pyridin-4-yl-2-[(4-pyridin-3-ylsulfonylphenyl)methyl]guanidine?
The InChIKey is NNELADUJXNDUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S/c20-14-24-19(25-16-7-10-21-11-8-16)23-12-15-3-5-17(6-4-15)28(26,27)18-2-1-9-22-13-18/h1-11,13H,12H2,(H2,21,23,24,25).
What are the key properties of 1-cyano-3-pyridin-4-yl-2-[(4-pyridin-3-ylsulfonylphenyl)methyl]guanidine?
1-cyano-3-pyridin-4-yl-2-[(4-pyridin-3-ylsulfonylphenyl)methyl]guanidine has a molecular weight of 392.44 g/mol, XLogP of 2.35, 5 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-pyridin-3-ylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 56928784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).