4-fluoro-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide

C11H11FN4O4S — CID 106217690

IUPAC4-fluoro-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-])c1cn[nH]c1
InChIInChI=1S/C11H11FN4O4S/c1-7(8-5-13-14-6-8)15-21(19,20)11-3-2-9(12)4-10(11)16(17)18/h2-7,15H,1H3,(H,13,14)
InChIKeyFNCPLWGQOLVTBV-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.50
Rot. Bonds5

About 4-fluoro-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide

4-fluoro-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide (PubChem CID 106217690) has the molecular formula C11H11FN4O4S and a molecular weight of 314.30 g/mol. Its IUPAC name is 4-fluoro-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
PubChem CID106217690
Molecular FormulaC11H11FN4O4S
Molecular Weight314.30 g/mol
Exact Mass314.05
IUPAC Name4-fluoro-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-])c1cn[nH]c1
InChIInChI=1S/C11H11FN4O4S/c1-7(8-5-13-14-6-8)15-21(19,20)11-3-2-9(12)4-10(11)16(17)18/h2-7,15H,1H3,(H,13,14)
InChIKeyFNCPLWGQOLVTBV-UHFFFAOYSA-N
XLogP1.50
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.50
H-Bond Donors ≤ 52
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-fluoro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106282289
3,4-difluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 103854165
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-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 61124834
N-(1-amino-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzenesulfonamide
CID 65192922
1-(2-nitrophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]methanesulfonamide
CID 104624356
4-amino-2-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106208333
4-butan-2-yl-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 103854220
3-amino-4-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106208367
4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 106184824

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide (CID 106217690) is 4-fluoro-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-])c1cn[nH]c1.
What is the InChIKey of 4-fluoro-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide?
The InChIKey is FNCPLWGQOLVTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O4S/c1-7(8-5-13-14-6-8)15-21(19,20)11-3-2-9(12)4-10(11)16(17)18/h2-7,15H,1H3,(H,13,14).
What are the key properties of 4-fluoro-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide?
4-fluoro-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide has a molecular weight of 314.30 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106217690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).