4-fluoro-N-(1H-imidazol-2-yl)-3-methyl-5-nitrobenzenesulfonamide

C10H9FN4O4S — CID 115421974

IUPAC4-fluoro-N-(1H-imidazol-2-yl)-3-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ncc[nH]2)cc([N+](=O)[O-])c1F
InChIInChI=1S/C10H9FN4O4S/c1-6-4-7(5-8(9(6)11)15(16)17)20(18,19)14-10-12-2-3-13-10/h2-5H,1H3,(H2,12,13,14)
InChIKeyPNIYIGOPENTTDS-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.57
Rot. Bonds4

About 4-fluoro-N-(1H-imidazol-2-yl)-3-methyl-5-nitrobenzenesulfonamide

4-fluoro-N-(1H-imidazol-2-yl)-3-methyl-5-nitrobenzenesulfonamide (PubChem CID 115421974) has the molecular formula C10H9FN4O4S and a molecular weight of 300.27 g/mol. Its IUPAC name is 4-fluoro-N-(1H-imidazol-2-yl)-3-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(1H-imidazol-2-yl)-3-methyl-5-nitrobenzenesulfonamide
PubChem CID115421974
Molecular FormulaC10H9FN4O4S
Molecular Weight300.27 g/mol
Exact Mass300.03
IUPAC Name4-fluoro-N-(1H-imidazol-2-yl)-3-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ncc[nH]2)cc([N+](=O)[O-])c1F
InChIInChI=1S/C10H9FN4O4S/c1-6-4-7(5-8(9(6)11)15(16)17)20(18,19)14-10-12-2-3-13-10/h2-5H,1H3,(H2,12,13,14)
InChIKeyPNIYIGOPENTTDS-UHFFFAOYSA-N
XLogP1.57
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.57
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-3-methyl-5-nitro-N-pyrazin-2-ylbenzenesulfonamide
CID 115421878
4-fluoro-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzenesulfonamide
CID 115421813
4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide
CID 83017405
4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 113306303
3-amino-N-(1H-imidazol-2-yl)-4-methylbenzenesulfonamide
CID 63562930
4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide
CID 115421983
N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421914
2-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide
CID 63564848
N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421814
2-amino-6-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide
CID 63564716
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide
CID 105061075
N-(1H-imidazol-2-yl)-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 63562561

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(1H-imidazol-2-yl)-3-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-N-(1H-imidazol-2-yl)-3-methyl-5-nitrobenzenesulfonamide (CID 115421974) is 4-fluoro-N-(1H-imidazol-2-yl)-3-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(1H-imidazol-2-yl)-3-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(1H-imidazol-2-yl)-3-methyl-5-nitrobenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ncc[nH]2)cc([N+](=O)[O-])c1F.
What is the InChIKey of 4-fluoro-N-(1H-imidazol-2-yl)-3-methyl-5-nitrobenzenesulfonamide?
The InChIKey is PNIYIGOPENTTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O4S/c1-6-4-7(5-8(9(6)11)15(16)17)20(18,19)14-10-12-2-3-13-10/h2-5H,1H3,(H2,12,13,14).
What are the key properties of 4-fluoro-N-(1H-imidazol-2-yl)-3-methyl-5-nitrobenzenesulfonamide?
4-fluoro-N-(1H-imidazol-2-yl)-3-methyl-5-nitrobenzenesulfonamide has a molecular weight of 300.27 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(1H-imidazol-2-yl)-3-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 115421974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).