5-[4-(4-fluorophenyl)phenyl]sulfonyl-1-methyl-4-nitroimidazole

C16H12FN3O4S — CID 26599022

IUPAC5-[4-(4-fluorophenyl)phenyl]sulfonyl-1-methyl-4-nitroimidazole
SMILESCn1cnc([N+](=O)[O-])c1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C16H12FN3O4S/c1-19-10-18-15(20(21)22)16(19)25(23,24)14-8-4-12(5-9-14)11-2-6-13(17)7-3-11/h2-10H,1H3
InChIKeyOWUMWJWEXHWAMJ-UHFFFAOYSA-N
MW361.35 g/mol
LogP2.97
Rot. Bonds4

About 5-[4-(4-fluorophenyl)phenyl]sulfonyl-1-methyl-4-nitroimidazole

5-[4-(4-fluorophenyl)phenyl]sulfonyl-1-methyl-4-nitroimidazole (PubChem CID 26599022) has the molecular formula C16H12FN3O4S and a molecular weight of 361.35 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)phenyl]sulfonyl-1-methyl-4-nitroimidazole.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)phenyl]sulfonyl-1-methyl-4-nitroimidazole
PubChem CID26599022
Molecular FormulaC16H12FN3O4S
Molecular Weight361.35 g/mol
Exact Mass361.05
IUPAC Name5-[4-(4-fluorophenyl)phenyl]sulfonyl-1-methyl-4-nitroimidazole
SMILESCn1cnc([N+](=O)[O-])c1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C16H12FN3O4S/c1-19-10-18-15(20(21)22)16(19)25(23,24)14-8-4-12(5-9-14)11-2-6-13(17)7-3-11/h2-10H,1H3
InChIKeyOWUMWJWEXHWAMJ-UHFFFAOYSA-N
XLogP2.97
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)phenyl]sulfonyl-1-methyl-4-nitroimidazole?
The IUPAC name of 5-[4-(4-fluorophenyl)phenyl]sulfonyl-1-methyl-4-nitroimidazole (CID 26599022) is 5-[4-(4-fluorophenyl)phenyl]sulfonyl-1-methyl-4-nitroimidazole.
What is the SMILES notation for 5-[4-(4-fluorophenyl)phenyl]sulfonyl-1-methyl-4-nitroimidazole?
The canonical SMILES for 5-[4-(4-fluorophenyl)phenyl]sulfonyl-1-methyl-4-nitroimidazole is Cn1cnc([N+](=O)[O-])c1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 5-[4-(4-fluorophenyl)phenyl]sulfonyl-1-methyl-4-nitroimidazole?
The InChIKey is OWUMWJWEXHWAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O4S/c1-19-10-18-15(20(21)22)16(19)25(23,24)14-8-4-12(5-9-14)11-2-6-13(17)7-3-11/h2-10H,1H3.
What are the key properties of 5-[4-(4-fluorophenyl)phenyl]sulfonyl-1-methyl-4-nitroimidazole?
5-[4-(4-fluorophenyl)phenyl]sulfonyl-1-methyl-4-nitroimidazole has a molecular weight of 361.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)phenyl]sulfonyl-1-methyl-4-nitroimidazole is sourced from PubChem (CID 26599022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).