3-[1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

C23H29FN5O3S2+ — CID 2119105

About 3-[1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

3-[1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 2119105) has the molecular formula C23H29FN5O3S2+ and a molecular weight of 506.65 g/mol. Its IUPAC name is 3-[1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 2119105
• Molecular Formula: C23H29FN5O3S2+
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.17
• IUPAC Name: 3-[1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
• SMILES: C[C@@H]1C[NH+](Cn2nc(-c3cccc(S(=O)(=O)N(C)C)c3)n(-c3ccc(F)cc3)c2=S)C[C@H](C)O1
• InChI: InChI=1S/C23H28FN5O3S2/c1-16-13-27(14-17(2)32-16)15-28-23(33)29(20-10-8-19(24)9-11-20)22(25-28)18-6-5-7-21(12-18)34(30,31)26(3)4/h5-12,16-17H,13-15H2,1-4H3/p+1/t16-,17+
• InChIKey: KUXIOTMBJNZMSO-CALCHBBNSA-O
• XLogP: 2.11
• TPSA: 73.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
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-[1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 3-[1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 2119105) is 3-[1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 3-[1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 3-[1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is C[C@@H]1C[NH+](Cn2nc(-c3cccc(S(=O)(=O)N(C)C)c3)n(-c3ccc(F)cc3)c2=S)C[C@H](C)O1.

What is the InChIKey of 3-[1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is KUXIOTMBJNZMSO-CALCHBBNSA-O. The full InChI is InChI=1S/C23H28FN5O3S2/c1-16-13-27(14-17(2)32-16)15-28-23(33)29(20-10-8-19(24)9-11-20)22(25-28)18-6-5-7-21(12-18)34(30,31)26(3)4/h5-12,16-17H,13-15H2,1-4H3/p+1/t16-,17+.

What are the key properties of 3-[1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?

3-[1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 506.65 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 2119105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).