2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]acetamide

C26H24F3N4O4S2+ — CID 6390795

About 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]acetamide

2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 6390795) has the molecular formula C26H24F3N4O4S2+ and a molecular weight of 577.63 g/mol. Its IUPAC name is 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 6390795
• Molecular Formula: C26H24F3N4O4S2+
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.12
• IUPAC Name: 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(CSc1[nH]c2ccccc2[n+]1S(=O)(=O)c1ccccc1)Nc1ccc(C(F)(F)F)cc1N1CCOCC1
• InChI: InChI=1S/C26H23F3N4O4S2/c27-26(28,29)18-10-11-21(23(16-18)32-12-14-37-15-13-32)30-24(34)17-38-25-31-20-8-4-5-9-22(20)33(25)39(35,36)19-6-2-1-3-7-19/h1-11,16H,12-15,17H2,(H,30,34)/p+1
• InChIKey: FGNHNRFEMKIJTF-UHFFFAOYSA-O
• XLogP: 4.28
• TPSA: 95.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	4.28
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-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]acetamide (CID 6390795) is 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]acetamide is O=C(CSc1[nH]c2ccccc2[n+]1S(=O)(=O)c1ccccc1)Nc1ccc(C(F)(F)F)cc1N1CCOCC1.

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

The InChIKey is FGNHNRFEMKIJTF-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23F3N4O4S2/c27-26(28,29)18-10-11-21(23(16-18)32-12-14-37-15-13-32)30-24(34)17-38-25-31-20-8-4-5-9-22(20)33(25)39(35,36)19-6-2-1-3-7-19/h1-11,16H,12-15,17H2,(H,30,34)/p+1.

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

2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 577.63 g/mol, XLogP of 4.28, 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-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 6390795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).