2-(3-methylpyridin-1-ium-1-yl)-3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate

C25H24N4O6S2 — CID 3946390

About 2-(3-methylpyridin-1-ium-1-yl)-3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate

2-(3-methylpyridin-1-ium-1-yl)-3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate (PubChem CID 3946390) has the molecular formula C25H24N4O6S2 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2-(3-methylpyridin-1-ium-1-yl)-3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

• Compound Name: 2-(3-methylpyridin-1-ium-1-yl)-3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
• PubChem CID: 3946390
• Molecular Formula: C25H24N4O6S2
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.11
• IUPAC Name: 2-(3-methylpyridin-1-ium-1-yl)-3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
• SMILES: Cc1ccc[n+](C(C(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)=C([O-])c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C25H24N4O6S2/c1-18-3-2-12-27(17-18)23(24(30)19-4-8-21(9-5-19)29(31)32)25(36)26-20-6-10-22(11-7-20)37(33,34)28-13-15-35-16-14-28/h2-12,17H,13-16H2,1H3,(H-,26,30,36)
• InChIKey: UYOGKALLBOSNOX-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 128.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpyridin-1-ium-1-yl)-3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate?

The IUPAC name of 2-(3-methylpyridin-1-ium-1-yl)-3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate (CID 3946390) is 2-(3-methylpyridin-1-ium-1-yl)-3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate.

What is the SMILES notation for 2-(3-methylpyridin-1-ium-1-yl)-3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate?

The canonical SMILES for 2-(3-methylpyridin-1-ium-1-yl)-3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate is Cc1ccc[n+](C(C(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)=C([O-])c2ccc([N+](=O)[O-])cc2)c1.

What is the InChIKey of 2-(3-methylpyridin-1-ium-1-yl)-3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate?

The InChIKey is UYOGKALLBOSNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O6S2/c1-18-3-2-12-27(17-18)23(24(30)19-4-8-21(9-5-19)29(31)32)25(36)26-20-6-10-22(11-7-20)37(33,34)28-13-15-35-16-14-28/h2-12,17H,13-16H2,1H3,(H-,26,30,36).

What are the key properties of 2-(3-methylpyridin-1-ium-1-yl)-3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate?

2-(3-methylpyridin-1-ium-1-yl)-3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 540.62 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methylpyridin-1-ium-1-yl)-3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 3946390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).