[5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfonylazanide

C21H19N5O4S3 — CID 10436088

About [5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfonylazanide

[5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfonylazanide (PubChem CID 10436088) has the molecular formula C21H19N5O4S3 and a molecular weight of 501.62 g/mol. Its IUPAC name is [5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfonylazanide.

Molecular Properties

• Compound Name: [5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfonylazanide
• PubChem CID: 10436088
• Molecular Formula: C21H19N5O4S3
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.06
• IUPAC Name: [5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfonylazanide
• SMILES: Cc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S([NH-])(=O)=O)s2)cc1
• InChI: InChI=1S/C21H19N5O4S3/c1-14-12-17(16-6-4-3-5-7-16)13-15(2)26(14)18-8-10-19(11-9-18)33(29,30)25-20-23-24-21(31-20)32(22,27)28/h3-13H,1-2H3,(H2-,22,23,25,27,28)
• InChIKey: YAOLRNODGHQRJE-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 133.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfonylazanide?

The IUPAC name of [5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfonylazanide (CID 10436088) is [5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfonylazanide.

What is the SMILES notation for [5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfonylazanide?

The canonical SMILES for [5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfonylazanide is Cc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S([NH-])(=O)=O)s2)cc1.

What is the InChIKey of [5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfonylazanide?

The InChIKey is YAOLRNODGHQRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S3/c1-14-12-17(16-6-4-3-5-7-16)13-15(2)26(14)18-8-10-19(11-9-18)33(29,30)25-20-23-24-21(31-20)32(22,27)28/h3-13H,1-2H3,(H2-,22,23,25,27,28).

What are the key properties of [5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfonylazanide?

[5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfonylazanide has a molecular weight of 501.62 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfonylazanide is sourced from PubChem (CID 10436088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).