N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide

C9H8FN3O4S — CID 61124834

IUPACN-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide
SMILESCC(C#N)NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8FN3O4S/c1-6(5-11)12-18(16,17)9-3-2-7(10)4-8(9)13(14)15/h2-4,6,12H,1H3
InChIKeyLUEXLJGADXSWAY-UHFFFAOYSA-N
MW273.25 g/mol
LogP0.92
Rot. Bonds4

About N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide

N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide (PubChem CID 61124834) has the molecular formula C9H8FN3O4S and a molecular weight of 273.25 g/mol. Its IUPAC name is N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide
PubChem CID61124834
Molecular FormulaC9H8FN3O4S
Molecular Weight273.25 g/mol
Exact Mass273.02
IUPAC NameN-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide
SMILESCC(C#N)NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8FN3O4S/c1-6(5-11)12-18(16,17)9-3-2-7(10)4-8(9)13(14)15/h2-4,6,12H,1H3
InChIKeyLUEXLJGADXSWAY-UHFFFAOYSA-N
XLogP0.92
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide
CID 61124832
N-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 61122051
4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 43502280
N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide
CID 98542426
(2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid
CID 29285627
N-(1-amino-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzenesulfonamide
CID 65192922
4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene
CID 45156878
N-(1-cyanoethyl)-4-nitrobenzenesulfonamide
CID 61122442
4-fluoro-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106217690
4-fluoro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106282289
4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 106184824
4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide
CID 107155387

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide?
The IUPAC name of N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide (CID 61124834) is N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide is CC(C#N)NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide?
The InChIKey is LUEXLJGADXSWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3O4S/c1-6(5-11)12-18(16,17)9-3-2-7(10)4-8(9)13(14)15/h2-4,6,12H,1H3.
What are the key properties of N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide?
N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide has a molecular weight of 273.25 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 61124834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).