5-(2-nitrophenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide

C8H6N4O6S3 — CID 100967622

IUPAC5-(2-nitrophenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nnc(S(=O)(=O)c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C8H6N4O6S3/c9-21(17,18)8-11-10-7(19-8)20(15,16)6-4-2-1-3-5(6)12(13)14/h1-4H,(H2,9,17,18)
InChIKeyWIEYCLWSMSJTEN-UHFFFAOYSA-N
MW350.36 g/mol
LogP-0.07
Rot. Bonds4

About 5-(2-nitrophenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide

5-(2-nitrophenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 100967622) has the molecular formula C8H6N4O6S3 and a molecular weight of 350.36 g/mol. Its IUPAC name is 5-(2-nitrophenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-(2-nitrophenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide
PubChem CID100967622
Molecular FormulaC8H6N4O6S3
Molecular Weight350.36 g/mol
Exact Mass349.94
IUPAC Name5-(2-nitrophenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nnc(S(=O)(=O)c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C8H6N4O6S3/c9-21(17,18)8-11-10-7(19-8)20(15,16)6-4-2-1-3-5(6)12(13)14/h1-4H,(H2,9,17,18)
InChIKeyWIEYCLWSMSJTEN-UHFFFAOYSA-N
XLogP-0.07
TPSA163.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-Nitro-cyclohexa-2,4-dienesulfinylamino)-[1,3,4]thiadiazole-2-sulfonic acid amide
CID 11667431
N-(5-Mercapto-[1,3,4]thiadiazol-2-yl)-2-nitro-benzenesulfonamide
CID 44401951
5-[(4-Nitrophenyl)sulfanylamino]-1,3,4-thiadiazole-2-sulfonamide
CID 394903
5-[(4-Nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
CID 395817
5-{[(2-Nitrophenyl)sulfonyl]amino}-1,3,4-thiadiazole-2-sulfonamide
CID 395818
2,5-Bis[(4-nitrophenyl)sulfanyl]-1,3,4-thiadiazole
CID 4663231
2-Ethylsulfanyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 32679282
2-(3-Nitrobenzene-1-sulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 71384559
2-(2-Nitrobenzene-1-sulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 71384564
2-(3-Fluoro-2-nitrophenyl)sulfanyl-5-methylsulfanyl-1,3,4-thiadiazole
CID 113298678
2,5-Bis[(2,4-dinitrophenyl)sulfanyl]-1,3,4-thiadiazole
CID 228199
2-Ethylsulfanyl-5-(2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 9335667

Frequently Asked Questions

What is the IUPAC name of 5-(2-nitrophenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-(2-nitrophenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide (CID 100967622) is 5-(2-nitrophenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-(2-nitrophenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-(2-nitrophenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide is NS(=O)(=O)c1nnc(S(=O)(=O)c2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of 5-(2-nitrophenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is WIEYCLWSMSJTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O6S3/c9-21(17,18)8-11-10-7(19-8)20(15,16)6-4-2-1-3-5(6)12(13)14/h1-4H,(H2,9,17,18).
What are the key properties of 5-(2-nitrophenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide?
5-(2-nitrophenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 350.36 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitrophenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 100967622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).