5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate

C13H12ClN5O8S3 — CID 118731312

About 5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate

5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate (PubChem CID 118731312) has the molecular formula C13H12ClN5O8S3 and a molecular weight of 497.92 g/mol. Its IUPAC name is 5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate.

Molecular Properties

• Compound Name: 5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate
• PubChem CID: 118731312
• Molecular Formula: C13H12ClN5O8S3
• Molecular Weight: 497.92 g/mol
• Exact Mass: 496.95
• IUPAC Name: 5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate
• SMILES: NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3ccccc3)cc2)s1.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C13H12N5O4S3.ClHO4/c14-24(19,20)13-16-15-12(23-13)17-25(21,22)11-6-4-10(5-7-11)18-8-2-1-3-9-18;2-1(3,4)5/h1-9H,(H,15,17)(H2,14,19,20);(H,2,3,4,5)/q+1;/p-1
• InChIKey: PINIWKKIOHMJTQ-UHFFFAOYSA-M
• XLogP: -4.49
• TPSA: 228.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.92
LogP ≤ 5	-4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate?

The IUPAC name of 5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate (CID 118731312) is 5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate.

What is the SMILES notation for 5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate?

The canonical SMILES for 5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate is NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3ccccc3)cc2)s1.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate?

The InChIKey is PINIWKKIOHMJTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12N5O4S3.ClHO4/c14-24(19,20)13-16-15-12(23-13)17-25(21,22)11-6-4-10(5-7-11)18-8-2-1-3-9-18;2-1(3,4)5/h1-9H,(H,15,17)(H2,14,19,20);(H,2,3,4,5)/q+1;/p-1.

What are the key properties of 5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate?

5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate has a molecular weight of 497.92 g/mol, XLogP of -4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate is sourced from PubChem (CID 118731312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).