2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide

C25H24ClN4O4S2+ — CID 6376876

About 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide

2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide (PubChem CID 6376876) has the molecular formula C25H24ClN4O4S2+ and a molecular weight of 544.08 g/mol. Its IUPAC name is 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide
• PubChem CID: 6376876
• Molecular Formula: C25H24ClN4O4S2+
• Molecular Weight: 544.08 g/mol
• Exact Mass: 543.09
• IUPAC Name: 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide
• SMILES: O=C(CSc1[nH]c2ccccc2[n+]1S(=O)(=O)c1ccccc1)Nc1cc(Cl)ccc1N1CCOCC1
• InChI: InChI=1S/C25H23ClN4O4S2/c26-18-10-11-22(29-12-14-34-15-13-29)21(16-18)27-24(31)17-35-25-28-20-8-4-5-9-23(20)30(25)36(32,33)19-6-2-1-3-7-19/h1-11,16H,12-15,17H2,(H,27,31)/p+1
• InChIKey: IXFXPAKOMUHKJK-UHFFFAOYSA-O
• XLogP: 3.91
• TPSA: 95.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.08
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide (CID 6376876) is 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide.

What is the SMILES notation for 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide?

The canonical SMILES for 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide is O=C(CSc1[nH]c2ccccc2[n+]1S(=O)(=O)c1ccccc1)Nc1cc(Cl)ccc1N1CCOCC1.

What is the InChIKey of 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide?

The InChIKey is IXFXPAKOMUHKJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23ClN4O4S2/c26-18-10-11-22(29-12-14-34-15-13-29)21(16-18)27-24(31)17-35-25-28-20-8-4-5-9-23(20)30(25)36(32,33)19-6-2-1-3-7-19/h1-11,16H,12-15,17H2,(H,27,31)/p+1.

What are the key properties of 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide?

2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide has a molecular weight of 544.08 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 6376876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).