2-[[4-amino-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide

C22H24N8O5S2 — CID 98406266

About 2-[[4-amino-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide

2-[[4-amino-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide (PubChem CID 98406266) has the molecular formula C22H24N8O5S2 and a molecular weight of 544.62 g/mol. Its IUPAC name is 2-[[4-amino-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
• PubChem CID: 98406266
• Molecular Formula: C22H24N8O5S2
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.13
• IUPAC Name: 2-[[4-amino-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
• SMILES: CN(C)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)n2N)c1
• InChI: InChI=1S/C22H24N8O5S2/c1-22(15-9-5-4-6-10-15)19(32)30(20(33)24-22)27-17(31)13-36-21-26-25-18(29(21)23)14-8-7-11-16(12-14)37(34,35)28(2)3/h4-12H,13,23H2,1-3H3,(H,24,33)(H,27,31)/t22-/m0/s1
• InChIKey: SKRPLLPYLDJSES-QFIPXVFZSA-N
• XLogP: 0.50
• TPSA: 172.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide?

The IUPAC name of 2-[[4-amino-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide (CID 98406266) is 2-[[4-amino-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide.

What is the SMILES notation for 2-[[4-amino-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide?

The canonical SMILES for 2-[[4-amino-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide is CN(C)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)n2N)c1.

What is the InChIKey of 2-[[4-amino-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide?

The InChIKey is SKRPLLPYLDJSES-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24N8O5S2/c1-22(15-9-5-4-6-10-15)19(32)30(20(33)24-22)27-17(31)13-36-21-26-25-18(29(21)23)14-8-7-11-16(12-14)37(34,35)28(2)3/h4-12H,13,23H2,1-3H3,(H,24,33)(H,27,31)/t22-/m0/s1.

What are the key properties of 2-[[4-amino-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide?

2-[[4-amino-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide has a molecular weight of 544.62 g/mol, XLogP of 0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide is sourced from PubChem (CID 98406266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).