3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide

C10H9FN4O4S — CID 82855179

IUPAC3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCc2ncc[nH]2)cc1F
InChIInChI=1S/C10H9FN4O4S/c11-8-5-7(1-2-9(8)15(16)17)20(18,19)14-6-10-12-3-4-13-10/h1-5,14H,6H2,(H,12,13)
InChIKeyCPOLPNXONQQTOO-UHFFFAOYSA-N
MW300.27 g/mol
LogP0.94
Rot. Bonds5

About 3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide

3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide (PubChem CID 82855179) has the molecular formula C10H9FN4O4S and a molecular weight of 300.27 g/mol. Its IUPAC name is 3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide
PubChem CID82855179
Molecular FormulaC10H9FN4O4S
Molecular Weight300.27 g/mol
Exact Mass300.03
IUPAC Name3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCc2ncc[nH]2)cc1F
InChIInChI=1S/C10H9FN4O4S/c11-8-5-7(1-2-9(8)15(16)17)20(18,19)14-6-10-12-3-4-13-10/h1-5,14H,6H2,(H,12,13)
InChIKeyCPOLPNXONQQTOO-UHFFFAOYSA-N
XLogP0.94
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 50.94
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

3-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide
CID 82847849
4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide
CID 64532316
N-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64531322
3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 82846618
3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 64529928
3-fluoro-N-[(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide
CID 82847129
3-bromo-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64531330
N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854741
4-amino-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64518015
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844889
N-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 113465012
4-fluoro-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 60983705

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide (CID 82855179) is 3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ncc[nH]2)cc1F.
What is the InChIKey of 3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide?
The InChIKey is CPOLPNXONQQTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O4S/c11-8-5-7(1-2-9(8)15(16)17)20(18,19)14-6-10-12-3-4-13-10/h1-5,14H,6H2,(H,12,13).
What are the key properties of 3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide?
3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide has a molecular weight of 300.27 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82855179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).