2-(1H-benzimidazol-2-ylsulfanyl)-N'-(4-tert-butylphenyl)sulfonylacetohydrazide

C₁₉H₂₂N₄O₃S₂ — CID 8505426

About 2-(1H-benzimidazol-2-ylsulfanyl)-N'-(4-tert-butylphenyl)sulfonylacetohydrazide

2-(1H-benzimidazol-2-ylsulfanyl)-N'-(4-tert-butylphenyl)sulfonylacetohydrazide (PubChem CID 8505426) has the molecular formula C₁₉H₂₂N₄O₃S₂ and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N'-(4-tert-butylphenyl)sulfonylacetohydrazide.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-ylsulfanyl)-N'-(4-tert-butylphenyl)sulfonylacetohydrazide
• PubChem CID: 8505426
• Molecular Formula: C₁₉H₂₂N₄O₃S₂
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.11
• IUPAC Name: 2-(1H-benzimidazol-2-ylsulfanyl)-N'-(4-tert-butylphenyl)sulfonylacetohydrazide
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)NNC(=O)CSc2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C19H22N4O3S2/c1-19(2,3)13-8-10-14(11-9-13)28(25,26)23-22-17(24)12-27-18-20-15-6-4-5-7-16(15)21-18/h4-11,23H,12H2,1-3H3,(H,20,21)(H,22,24)
• InChIKey: YEAAVQHSSLOPKW-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 103.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N'-(4-tert-butylphenyl)sulfonylacetohydrazide?

The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N'-(4-tert-butylphenyl)sulfonylacetohydrazide (CID 8505426) is 2-(1H-benzimidazol-2-ylsulfanyl)-N'-(4-tert-butylphenyl)sulfonylacetohydrazide.

What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N'-(4-tert-butylphenyl)sulfonylacetohydrazide?

The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N'-(4-tert-butylphenyl)sulfonylacetohydrazide is CC(C)(C)c1ccc(S(=O)(=O)NNC(=O)CSc2nc3ccccc3[nH]2)cc1.

What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N'-(4-tert-butylphenyl)sulfonylacetohydrazide?

The InChIKey is YEAAVQHSSLOPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-19(2,3)13-8-10-14(11-9-13)28(25,26)23-22-17(24)12-27-18-20-15-6-4-5-7-16(15)21-18/h4-11,23H,12H2,1-3H3,(H,20,21)(H,22,24).

What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N'-(4-tert-butylphenyl)sulfonylacetohydrazide?

2-(1H-benzimidazol-2-ylsulfanyl)-N'-(4-tert-butylphenyl)sulfonylacetohydrazide has a molecular weight of 418.54 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N'-(4-tert-butylphenyl)sulfonylacetohydrazide is sourced from PubChem (CID 8505426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8505426 — identifiers, structure, computed properties (public domain)

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