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

C9H7FN4O4S2 — CID 115869758

IUPAC3-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
SMILESCc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)s1
InChIInChI=1S/C9H7FN4O4S2/c1-5-11-12-9(19-5)13-20(17,18)6-2-3-8(14(15)16)7(10)4-6/h2-4H,1H3,(H,12,13)
InChIKeyGYCFBGWRUKLZEC-UHFFFAOYSA-N
MW318.31 g/mol
LogP1.69
Rot. Bonds4

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

3-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide (PubChem CID 115869758) has the molecular formula C9H7FN4O4S2 and a molecular weight of 318.31 g/mol. Its IUPAC name is 3-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
PubChem CID115869758
Molecular FormulaC9H7FN4O4S2
Molecular Weight318.31 g/mol
Exact Mass317.99
IUPAC Name3-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
SMILESCc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)s1
InChIInChI=1S/C9H7FN4O4S2/c1-5-11-12-9(19-5)13-20(17,18)6-2-3-8(14(15)16)7(10)4-6/h2-4H,1H3,(H,12,13)
InChIKeyGYCFBGWRUKLZEC-UHFFFAOYSA-N
XLogP1.69
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 51.69
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-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203756
4-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 787282
4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 749784
3-amino-5-fluoro-4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 116792346
3-fluoro-N-(2-methyl-3-pyridinyl)-4-nitrobenzenesulfonamide
CID 82847321
N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-fluoro-4-nitrobenzenesulfonamide
CID 104620831
N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
CID 107642974
3-fluoro-N-(6-fluoro-3-pyridinyl)-4-nitrobenzenesulfonamide
CID 103871850
3-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)-4-nitrobenzenesulfonamide
CID 82843001
3-fluoro-N-(3-fluorophenyl)-4-nitrobenzenesulfonamide
CID 82813223
N-(3-chloropyrazin-2-yl)-3-fluoro-4-nitrobenzenesulfonamide
CID 102989939

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide (CID 115869758) is 3-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide is Cc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)s1.
What is the InChIKey of 3-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide?
The InChIKey is GYCFBGWRUKLZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4O4S2/c1-5-11-12-9(19-5)13-20(17,18)6-2-3-8(14(15)16)7(10)4-6/h2-4H,1H3,(H,12,13).
What are the key properties of 3-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide?
3-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide has a molecular weight of 318.31 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 115869758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).