1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]guanidine

C25H20ClFN4O2S — CID 134227664

About 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]guanidine

1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]guanidine (PubChem CID 134227664) has the molecular formula C25H20ClFN4O2S and a molecular weight of 494.98 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]guanidine
• PubChem CID: 134227664
• Molecular Formula: C25H20ClFN4O2S
• Molecular Weight: 494.98 g/mol
• Exact Mass: 494.10
• IUPAC Name: 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]guanidine
• SMILES: N/C(=N\Cc1cnc(-c2cccc(F)c2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C25H20ClFN4O2S/c26-20-11-9-18(10-12-20)23-13-17(15-29-24(23)19-5-4-6-21(27)14-19)16-30-25(28)31-34(32,33)22-7-2-1-3-8-22/h1-15H,16H2,(H3,28,30,31)
• InChIKey: ZQSORWBTSBBQEK-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 97.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.98
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]guanidine?

The IUPAC name of 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]guanidine (CID 134227664) is 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]guanidine.

What is the SMILES notation for 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]guanidine?

The canonical SMILES for 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]guanidine is N/C(=N\Cc1cnc(-c2cccc(F)c2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1.

What is the InChIKey of 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]guanidine?

The InChIKey is ZQSORWBTSBBQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O2S/c26-20-11-9-18(10-12-20)23-13-17(15-29-24(23)19-5-4-6-21(27)14-19)16-30-25(28)31-34(32,33)22-7-2-1-3-8-22/h1-15H,16H2,(H3,28,30,31).

What are the key properties of 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]guanidine?

1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]guanidine has a molecular weight of 494.98 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 134227664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).