1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine

C₁₇H₂₂N₄O₂S₂ — CID 54457898

About 1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine

1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine (PubChem CID 54457898) has the molecular formula C₁₇H₂₂N₄O₂S₂ and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine
• PubChem CID: 54457898
• Molecular Formula: C₁₇H₂₂N₄O₂S₂
• Molecular Weight: 378.52 g/mol
• Exact Mass: 378.12
• IUPAC Name: 1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine
• SMILES: C/N=C(\NCCSCCc1ccccn1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H22N4O2S2/c1-18-17(21-25(22,23)16-8-3-2-4-9-16)20-12-14-24-13-10-15-7-5-6-11-19-15/h2-9,11H,10,12-14H2,1H3,(H2,18,20,21)
• InChIKey: WZMWYVUSAXRPQJ-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 83.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.52
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine?

The IUPAC name of 1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine (CID 54457898) is 1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine.

What is the SMILES notation for 1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine?

The canonical SMILES for 1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine is C/N=C(\NCCSCCc1ccccn1)NS(=O)(=O)c1ccccc1.

What is the InChIKey of 1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine?

The InChIKey is WZMWYVUSAXRPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-18-17(21-25(22,23)16-8-3-2-4-9-16)20-12-14-24-13-10-15-7-5-6-11-19-15/h2-9,11H,10,12-14H2,1H3,(H2,18,20,21).

What are the key properties of 1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine?

1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine has a molecular weight of 378.52 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 54457898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54457898 — identifiers, structure, computed properties (public domain)

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