2-amino-6-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide

C9H8FN5O4S — CID 63564716

IUPAC2-amino-6-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide
SMILESNc1cc([N+](=O)[O-])cc(F)c1S(=O)(=O)Nc1ncc[nH]1
InChIInChI=1S/C9H8FN5O4S/c10-6-3-5(15(16)17)4-7(11)8(6)20(18,19)14-9-12-1-2-13-9/h1-4H,11H2,(H2,12,13,14)
InChIKeyWAMCLUTZCLFZSE-UHFFFAOYSA-N
MW301.26 g/mol
LogP0.84
Rot. Bonds4

About 2-amino-6-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide

2-amino-6-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide (PubChem CID 63564716) has the molecular formula C9H8FN5O4S and a molecular weight of 301.26 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide
PubChem CID63564716
Molecular FormulaC9H8FN5O4S
Molecular Weight301.26 g/mol
Exact Mass301.03
IUPAC Name2-amino-6-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide
SMILESNc1cc([N+](=O)[O-])cc(F)c1S(=O)(=O)Nc1ncc[nH]1
InChIInChI=1S/C9H8FN5O4S/c10-6-3-5(15(16)17)4-7(11)8(6)20(18,19)14-9-12-1-2-13-9/h1-4H,11H2,(H2,12,13,14)
InChIKeyWAMCLUTZCLFZSE-UHFFFAOYSA-N
XLogP0.84
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of 2-amino-6-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide (CID 63564716) is 2-amino-6-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-amino-6-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-amino-6-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide is Nc1cc([N+](=O)[O-])cc(F)c1S(=O)(=O)Nc1ncc[nH]1.
What is the InChIKey of 2-amino-6-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide?
The InChIKey is WAMCLUTZCLFZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN5O4S/c10-6-3-5(15(16)17)4-7(11)8(6)20(18,19)14-9-12-1-2-13-9/h1-4H,11H2,(H2,12,13,14).
What are the key properties of 2-amino-6-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide?
2-amino-6-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide has a molecular weight of 301.26 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 63564716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).