3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-methylpropane-1-sulfonamide

C13H16FN3O2S2 — CID 71878203

IUPAC3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-methylpropane-1-sulfonamide
SMILESCNS(=O)(=O)CCCSc1ncc(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C13H16FN3O2S2/c1-15-21(18,19)8-2-7-20-13-16-9-12(17-13)10-3-5-11(14)6-4-10/h3-6,9,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyLUMIESWQQNFYQO-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.25
Rot. Bonds7

About 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-methylpropane-1-sulfonamide

3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-methylpropane-1-sulfonamide (PubChem CID 71878203) has the molecular formula C13H16FN3O2S2 and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-methylpropane-1-sulfonamide
PubChem CID71878203
Molecular FormulaC13H16FN3O2S2
Molecular Weight329.42 g/mol
Exact Mass329.07
IUPAC Name3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-methylpropane-1-sulfonamide
SMILESCNS(=O)(=O)CCCSc1ncc(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C13H16FN3O2S2/c1-15-21(18,19)8-2-7-20-13-16-9-12(17-13)10-3-5-11(14)6-4-10/h3-6,9,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyLUMIESWQQNFYQO-UHFFFAOYSA-N
XLogP2.25
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-1H-imidazole
CID 657876
N-[3-(Cyclohexylidene-1H-imidazol-5-ylmethyl)phenyl]ethanesulfonamide
CID 6603710
4-(4-(4-fluorophenyl)-2-(methylthio)-1H-imidazol-5-yl)pyridine
CID 9795838
4-[5-(4-Fluorophenyl)-2-(4-methanesulfinyl-benzylsulfanyl)-3H-imidazol-4-yl]pyridine
CID 9845197
N-(2-Fluoro-phenyl)-2-(5-phenyl-1H-imidazol-2-ylsulfanyl)-acetamide
CID 1116757
5-(2-Fluorophenyl)-1H-imidazole
CID 23084904
5-(4-fluorophenyl)-1H-imidazol-2-amine
CID 13012252
N-(3-(2,3-dihydroimidazo[2,1-b]thiazol-6-yl)phenyl)propane-1-sulfonamide
CID 7151317
Abt-866
CID 9838192
4-[4-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-1H-imidazol-5-yl]pyridine
CID 9889395
Ethanesulfonamide, N-[3-(1H-imidazol-4-ylmethyl)-2-methylphenyl]-
CID 9903797
4-[5-(4-Fluoro-phenyl)-2-(3-methanesulfinyl-benzylsulfanyl)-1H-imidazol-4-yl]-pyridine
CID 10862784

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-methylpropane-1-sulfonamide?
The IUPAC name of 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-methylpropane-1-sulfonamide (CID 71878203) is 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-methylpropane-1-sulfonamide?
The canonical SMILES for 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-methylpropane-1-sulfonamide is CNS(=O)(=O)CCCSc1ncc(-c2ccc(F)cc2)[nH]1.
What is the InChIKey of 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-methylpropane-1-sulfonamide?
The InChIKey is LUMIESWQQNFYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S2/c1-15-21(18,19)8-2-7-20-13-16-9-12(17-13)10-3-5-11(14)6-4-10/h3-6,9,15H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-methylpropane-1-sulfonamide?
3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-methylpropane-1-sulfonamide has a molecular weight of 329.42 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 71878203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).