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

C20H16ClN5O2S — CID 56929163

IUPAC2-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2cccc(Cl)c2)cc1)Nc1ccncc1
InChIInChI=1S/C20H16ClN5O2S/c21-16-2-1-3-19(12-16)29(27,28)18-6-4-15(5-7-18)13-24-20(25-14-22)26-17-8-10-23-11-9-17/h1-12H,13H2,(H2,23,24,25,26)
InChIKeyQZEFXHXAAUHNPC-UHFFFAOYSA-N
MW425.90 g/mol
LogP3.61
Rot. Bonds5

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

2-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine (PubChem CID 56929163) has the molecular formula C20H16ClN5O2S and a molecular weight of 425.90 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine
PubChem CID56929163
Molecular FormulaC20H16ClN5O2S
Molecular Weight425.90 g/mol
Exact Mass425.07
IUPAC Name2-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2cccc(Cl)c2)cc1)Nc1ccncc1
InChIInChI=1S/C20H16ClN5O2S/c21-16-2-1-3-19(12-16)29(27,28)18-6-4-15(5-7-18)13-24-20(25-14-22)26-17-8-10-23-11-9-17/h1-12H,13H2,(H2,23,24,25,26)
InChIKeyQZEFXHXAAUHNPC-UHFFFAOYSA-N
XLogP3.61
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 53.61
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 2-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine?
The IUPAC name of 2-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine (CID 56929163) is 2-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine?
The canonical SMILES for 2-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine is N#CN/C(=N\Cc1ccc(S(=O)(=O)c2cccc(Cl)c2)cc1)Nc1ccncc1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine?
The InChIKey is QZEFXHXAAUHNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2S/c21-16-2-1-3-19(12-16)29(27,28)18-6-4-15(5-7-18)13-24-20(25-14-22)26-17-8-10-23-11-9-17/h1-12H,13H2,(H2,23,24,25,26).
What are the key properties of 2-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine?
2-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine has a molecular weight of 425.90 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine is sourced from PubChem (CID 56929163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).