1-(benzenesulfonyl)-2-[[6-phenyl-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine

C26H21F3N4O2S — CID 134227859

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

1-(benzenesulfonyl)-2-[[6-phenyl-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine (PubChem CID 134227859) has the molecular formula C26H21F3N4O2S and a molecular weight of 510.54 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[[6-phenyl-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-2-[[6-phenyl-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine
• PubChem CID: 134227859
• Molecular Formula: C26H21F3N4O2S
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.13
• IUPAC Name: 1-(benzenesulfonyl)-2-[[6-phenyl-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine
• SMILES: N/C(=N\Cc1cnc(-c2ccccc2)c(-c2ccc(C(F)(F)F)cc2)c1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H21F3N4O2S/c27-26(28,29)21-13-11-19(12-14-21)23-15-18(16-31-24(23)20-7-3-1-4-8-20)17-32-25(30)33-36(34,35)22-9-5-2-6-10-22/h1-16H,17H2,(H3,30,32,33)
• InChIKey: LNAMXGAJKHAVGJ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 97.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	5.23
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-[[6-phenyl-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine?

The IUPAC name of 1-(benzenesulfonyl)-2-[[6-phenyl-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine (CID 134227859) is 1-(benzenesulfonyl)-2-[[6-phenyl-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine.

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

The canonical SMILES for 1-(benzenesulfonyl)-2-[[6-phenyl-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine is N/C(=N\Cc1cnc(-c2ccccc2)c(-c2ccc(C(F)(F)F)cc2)c1)NS(=O)(=O)c1ccccc1.

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

The InChIKey is LNAMXGAJKHAVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O2S/c27-26(28,29)21-13-11-19(12-14-21)23-15-18(16-31-24(23)20-7-3-1-4-8-20)17-32-25(30)33-36(34,35)22-9-5-2-6-10-22/h1-16H,17H2,(H3,30,32,33).

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

1-(benzenesulfonyl)-2-[[6-phenyl-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine has a molecular weight of 510.54 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-2-[[6-phenyl-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 134227859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).