3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

C22H27FN5O3S2+ — CID 2479943

About 3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 2479943) has the molecular formula C22H27FN5O3S2+ and a molecular weight of 492.62 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 2479943
• Molecular Formula: C22H27FN5O3S2+
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.15
• IUPAC Name: 3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
• SMILES: CN(C)S(=O)(=O)c1cccc(-c2nn(C[NH+]3CCC[C@@H](O)C3)c(=S)n2-c2ccc(F)cc2)c1
• InChI: InChI=1S/C22H26FN5O3S2/c1-25(2)33(30,31)20-7-3-5-16(13-20)21-24-27(15-26-12-4-6-19(29)14-26)22(32)28(21)18-10-8-17(23)9-11-18/h3,5,7-11,13,19,29H,4,6,12,14-15H2,1-2H3/p+1/t19-/m1/s1
• InChIKey: YTBITHGMCUDTKQ-LJQANCHMSA-O
• XLogP: 1.46
• TPSA: 84.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 2479943) is 3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(-c2nn(C[NH+]3CCC[C@@H](O)C3)c(=S)n2-c2ccc(F)cc2)c1.

What is the InChIKey of 3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is YTBITHGMCUDTKQ-LJQANCHMSA-O. The full InChI is InChI=1S/C22H26FN5O3S2/c1-25(2)33(30,31)20-7-3-5-16(13-20)21-24-27(15-26-12-4-6-19(29)14-26)22(32)28(21)18-10-8-17(23)9-11-18/h3,5,7-11,13,19,29H,4,6,12,14-15H2,1-2H3/p+1/t19-/m1/s1.

What are the key properties of 3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?

3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 492.62 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 2479943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).