2-[(4-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole

C16H14FN3O4S2 — CID 2148596

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(F)cc2)cc1
InChIInChI=1S/C16H14FN3O4S2/c17-13-3-1-12(2-4-13)11-25-16-18-9-10-19(16)26(23,24)15-7-5-14(6-8-15)20(21)22/h1-8H,9-11H2
InChIKeyQRTYVORWACJHMY-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.03
Rot. Bonds5

About 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole

2-[(4-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole (PubChem CID 2148596) has the molecular formula C16H14FN3O4S2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole
PubChem CID2148596
Molecular FormulaC16H14FN3O4S2
Molecular Weight395.44 g/mol
Exact Mass395.04
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(F)cc2)cc1
InChIInChI=1S/C16H14FN3O4S2/c17-13-3-1-12(2-4-13)11-25-16-18-9-10-19(16)26(23,24)15-7-5-14(6-8-15)20(21)22/h1-8H,9-11H2
InChIKeyQRTYVORWACJHMY-UHFFFAOYSA-N
XLogP3.03
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.03
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 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole (CID 2148596) is 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole?
The InChIKey is QRTYVORWACJHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O4S2/c17-13-3-1-12(2-4-13)11-25-16-18-9-10-19(16)26(23,24)15-7-5-14(6-8-15)20(21)22/h1-8H,9-11H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole?
2-[(4-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole has a molecular weight of 395.44 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole is sourced from PubChem (CID 2148596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).