N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide

C9H8N4O4S2 — CID 3316563

IUPACN-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
SMILESCc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C9H8N4O4S2/c1-6-10-11-9(18-6)12-19(16,17)8-4-2-7(3-5-8)13(14)15/h2-5H,1H3,(H,11,12)
InChIKeyYPQGBSGODJLBKC-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.56
Rot. Bonds4

About N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide

N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide (PubChem CID 3316563) has the molecular formula C9H8N4O4S2 and a molecular weight of 300.32 g/mol. Its IUPAC name is N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
PubChem CID3316563
Molecular FormulaC9H8N4O4S2
Molecular Weight300.32 g/mol
Exact Mass300.00
IUPAC NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
SMILESCc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C9H8N4O4S2/c1-6-10-11-9(18-6)12-19(16,17)8-4-2-7(3-5-8)13(14)15/h2-5H,1H3,(H,11,12)
InChIKeyYPQGBSGODJLBKC-UHFFFAOYSA-N
XLogP1.56
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Sulfamethizole
CID 5328
Sulfaethidole
CID 7181
Glybuthiazol
CID 10811
Glyprothiazol
CID 66458
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide
CID 2162129
5-(4-Nitro-cyclohexa-2,4-dienesulfinylamino)-[1,3,4]thiadiazole-2-sulfonic acid amide
CID 11667431
4-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 2175392
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
CID 2289519
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide
CID 2162125
N-(5-(methoxymethyl)-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
CID 2059071
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
CID 2179193
Sulfamethizole sodium
CID 23667549

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide (CID 3316563) is N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide is Cc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide?
The InChIKey is YPQGBSGODJLBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4S2/c1-6-10-11-9(18-6)12-19(16,17)8-4-2-7(3-5-8)13(14)15/h2-5H,1H3,(H,11,12).
What are the key properties of N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide?
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide has a molecular weight of 300.32 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 3316563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).