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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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).