2-fluoro-4-nitro-N-(3-sulfamoylpropyl)benzenesulfonamide

C9H12FN3O6S2 — CID 61226075

IUPAC2-fluoro-4-nitro-N-(3-sulfamoylpropyl)benzenesulfonamide
SMILESNS(=O)(=O)CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C9H12FN3O6S2/c10-8-6-7(13(14)15)2-3-9(8)21(18,19)12-4-1-5-20(11,16)17/h2-3,6,12H,1,4-5H2,(H2,11,16,17)
InChIKeyPHZFFXVFPFRPKZ-UHFFFAOYSA-N
MW341.34 g/mol
LogP-0.31
Rot. Bonds7

About 2-fluoro-4-nitro-N-(3-sulfamoylpropyl)benzenesulfonamide

2-fluoro-4-nitro-N-(3-sulfamoylpropyl)benzenesulfonamide (PubChem CID 61226075) has the molecular formula C9H12FN3O6S2 and a molecular weight of 341.34 g/mol. Its IUPAC name is 2-fluoro-4-nitro-N-(3-sulfamoylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-nitro-N-(3-sulfamoylpropyl)benzenesulfonamide
PubChem CID61226075
Molecular FormulaC9H12FN3O6S2
Molecular Weight341.34 g/mol
Exact Mass341.02
IUPAC Name2-fluoro-4-nitro-N-(3-sulfamoylpropyl)benzenesulfonamide
SMILESNS(=O)(=O)CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C9H12FN3O6S2/c10-8-6-7(13(14)15)2-3-9(8)21(18,19)12-4-1-5-20(11,16)17/h2-3,6,12H,1,4-5H2,(H2,11,16,17)
InChIKeyPHZFFXVFPFRPKZ-UHFFFAOYSA-N
XLogP-0.31
TPSA149.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-fluoro-4-nitro-N-(3-sulfamoylpropyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(cyclopropylamino)ethyl]-2-fluoro-4-nitrobenzenesulfonamide
CID 62664624
2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide
CID 54978632
N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119962115
2-hydrazinyl-5-nitro-N-(2-sulfamoylethyl)benzenesulfonamide
CID 43552599
2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide
CID 115362999
3-(2,4-dinitroanilino)propane-1-sulfonamide
CID 61063868
2-(2,6-difluoro-4-nitroanilino)ethanesulfonamide
CID 103828460
2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide
CID 113242742
2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
CID 106386123
2-fluoro-N-methoxy-4-nitrobenzenesulfonamide
CID 61072233
2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide
CID 61045978
N-cyclopropyl-2-fluoro-4-nitrobenzenesulfonamide
CID 61060866

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-N-(3-sulfamoylpropyl)benzenesulfonamide?
The IUPAC name of 2-fluoro-4-nitro-N-(3-sulfamoylpropyl)benzenesulfonamide (CID 61226075) is 2-fluoro-4-nitro-N-(3-sulfamoylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-nitro-N-(3-sulfamoylpropyl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-nitro-N-(3-sulfamoylpropyl)benzenesulfonamide is NS(=O)(=O)CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-4-nitro-N-(3-sulfamoylpropyl)benzenesulfonamide?
The InChIKey is PHZFFXVFPFRPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O6S2/c10-8-6-7(13(14)15)2-3-9(8)21(18,19)12-4-1-5-20(11,16)17/h2-3,6,12H,1,4-5H2,(H2,11,16,17).
What are the key properties of 2-fluoro-4-nitro-N-(3-sulfamoylpropyl)benzenesulfonamide?
2-fluoro-4-nitro-N-(3-sulfamoylpropyl)benzenesulfonamide has a molecular weight of 341.34 g/mol, XLogP of -0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitro-N-(3-sulfamoylpropyl)benzenesulfonamide is sourced from PubChem (CID 61226075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).