2-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzenesulfonamide

C9H8FN5O5S — CID 83097924

IUPAC2-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzenesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C9H8FN5O5S/c1-20-9-11-8(12-13-9)14-21(18,19)7-3-2-5(15(16)17)4-6(7)10/h2-4H,1H3,(H2,11,12,13,14)
InChIKeyUMUXMVXSJLSCAA-UHFFFAOYSA-N
MW317.26 g/mol
LogP0.66
Rot. Bonds5

About 2-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzenesulfonamide

2-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzenesulfonamide (PubChem CID 83097924) has the molecular formula C9H8FN5O5S and a molecular weight of 317.26 g/mol. Its IUPAC name is 2-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzenesulfonamide
PubChem CID83097924
Molecular FormulaC9H8FN5O5S
Molecular Weight317.26 g/mol
Exact Mass317.02
IUPAC Name2-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzenesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C9H8FN5O5S/c1-20-9-11-8(12-13-9)14-21(18,19)7-3-2-5(15(16)17)4-6(7)10/h2-4H,1H3,(H2,11,12,13,14)
InChIKeyUMUXMVXSJLSCAA-UHFFFAOYSA-N
XLogP0.66
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 50.66
H-Bond Donors ≤ 52
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

2-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide
CID 63564848
2-fluoro-N-methoxy-4-nitrobenzenesulfonamide
CID 61072233
4-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-fluorobenzenesulfonamide
CID 104818665
2-fluoro-5-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]benzoic acid
CID 83096922
N-(2-fluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062690
2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide
CID 83086436
2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide
CID 54978632
N-(2,4-difluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062701
N-(3-chloropyrazin-2-yl)-2-fluoro-4-nitrobenzenesulfonamide
CID 102990213
4-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 83102698
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide
CID 83098109
5-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)thiophene-2-sulfonamide
CID 114166842

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of 2-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzenesulfonamide (CID 83097924) is 2-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzenesulfonamide is COc1n[nH]c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2F)n1.
What is the InChIKey of 2-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzenesulfonamide?
The InChIKey is UMUXMVXSJLSCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN5O5S/c1-20-9-11-8(12-13-9)14-21(18,19)7-3-2-5(15(16)17)4-6(7)10/h2-4H,1H3,(H2,11,12,13,14).
What are the key properties of 2-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzenesulfonamide?
2-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzenesulfonamide has a molecular weight of 317.26 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 83097924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).