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

C9H8N4O4S2 — CID 19203756

IUPACN-(5-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
SMILESCc1nnc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C9H8N4O4S2/c1-6-10-11-9(18-6)12-19(16,17)8-4-2-3-7(5-8)13(14)15/h2-5H,1H3,(H,11,12)
InChIKeyUXZYZPPICOSGJL-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.56
Rot. Bonds4

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

N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide (PubChem CID 19203756) 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)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
PubChem CID19203756
Molecular FormulaC9H8N4O4S2
Molecular Weight300.32 g/mol
Exact Mass300.00
IUPAC NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
SMILESCc1nnc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C9H8N4O4S2/c1-6-10-11-9(18-6)12-19(16,17)8-4-2-3-7(5-8)13(14)15/h2-5H,1H3,(H,11,12)
InChIKeyUXZYZPPICOSGJL-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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 5179184
3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 19203801
3-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
CID 115869758
N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203758
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 3980617
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-(2,3-dimethylphenyl)-3-nitrobenzenesulfonamide
CID 22773660
4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 749784
4-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 787282
N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide
CID 110756916
N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 100974632
N'-methyl-3-nitrobenzenesulfonohydrazide
CID 67127032

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide (CID 19203756) is N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide is Cc1nnc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide?
The InChIKey is UXZYZPPICOSGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4S2/c1-6-10-11-9(18-6)12-19(16,17)8-4-2-3-7(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)-3-nitrobenzenesulfonamide?
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-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)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 19203756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).