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

C21H18FN5O2S — CID 56928363

IUPAC1-cyano-2-[[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESCc1cc(S(=O)(=O)c2ccc(C/N=C(\NC#N)Nc3ccncc3)cc2)ccc1F
InChIInChI=1S/C21H18FN5O2S/c1-15-12-19(6-7-20(15)22)30(28,29)18-4-2-16(3-5-18)13-25-21(26-14-23)27-17-8-10-24-11-9-17/h2-12H,13H2,1H3,(H2,24,25,26,27)
InChIKeyHSCLZQKWBQXKPB-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.40
Rot. Bonds5

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

1-cyano-2-[[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (PubChem CID 56928363) has the molecular formula C21H18FN5O2S and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-cyano-2-[[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
PubChem CID56928363
Molecular FormulaC21H18FN5O2S
Molecular Weight423.47 g/mol
Exact Mass423.12
IUPAC Name1-cyano-2-[[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESCc1cc(S(=O)(=O)c2ccc(C/N=C(\NC#N)Nc3ccncc3)cc2)ccc1F
InChIInChI=1S/C21H18FN5O2S/c1-15-12-19(6-7-20(15)22)30(28,29)18-4-2-16(3-5-18)13-25-21(26-14-23)27-17-8-10-24-11-9-17/h2-12H,13H2,1H3,(H2,24,25,26,27)
InChIKeyHSCLZQKWBQXKPB-UHFFFAOYSA-N
XLogP3.40
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.40
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-2-[[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (CID 56928363) is 1-cyano-2-[[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is Cc1cc(S(=O)(=O)c2ccc(C/N=C(\NC#N)Nc3ccncc3)cc2)ccc1F.
What is the InChIKey of 1-cyano-2-[[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The InChIKey is HSCLZQKWBQXKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S/c1-15-12-19(6-7-20(15)22)30(28,29)18-4-2-16(3-5-18)13-25-21(26-14-23)27-17-8-10-24-11-9-17/h2-12H,13H2,1H3,(H2,24,25,26,27).
What are the key properties of 1-cyano-2-[[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine has a molecular weight of 423.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 56928363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).