2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide

C27H28N6O6S2 — CID 3588647

About 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide

2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 3588647) has the molecular formula C27H28N6O6S2 and a molecular weight of 596.69 g/mol. Its IUPAC name is 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
• PubChem CID: 3588647
• Molecular Formula: C27H28N6O6S2
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.15
• IUPAC Name: 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
• SMILES: CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n2-c2ccccc2)c1
• InChI: InChI=1S/C27H28N6O6S2/c1-4-31(5-2)41(37,38)22-13-9-10-19(16-22)26-29-30-27(32(26)20-11-7-6-8-12-20)40-18-25(34)28-23-15-14-21(39-3)17-24(23)33(35)36/h6-17H,4-5,18H2,1-3H3,(H,28,34)
• InChIKey: DWTWEUYJMYWIEP-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 149.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 3588647) is 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?

The canonical SMILES for 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n2-c2ccccc2)c1.

What is the InChIKey of 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?

The InChIKey is DWTWEUYJMYWIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O6S2/c1-4-31(5-2)41(37,38)22-13-9-10-19(16-22)26-29-30-27(32(26)20-11-7-6-8-12-20)40-18-25(34)28-23-15-14-21(39-3)17-24(23)33(35)36/h6-17H,4-5,18H2,1-3H3,(H,28,34).

What are the key properties of 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?

2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 596.69 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 3588647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).