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

C26H25ClN6O5S2 — CID 4528610

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

N-(4-chloro-2-nitrophenyl)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4528610) has the molecular formula C26H25ClN6O5S2 and a molecular weight of 601.11 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-chloro-2-nitrophenyl)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 4528610
• Molecular Formula: C26H25ClN6O5S2
• Molecular Weight: 601.11 g/mol
• Exact Mass: 600.10
• IUPAC Name: N-(4-chloro-2-nitrophenyl)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])n2-c2ccccc2)c1
• InChI: InChI=1S/C26H25ClN6O5S2/c1-3-31(4-2)40(37,38)21-12-8-9-18(15-21)25-29-30-26(32(25)20-10-6-5-7-11-20)39-17-24(34)28-22-14-13-19(27)16-23(22)33(35)36/h5-16H,3-4,17H2,1-2H3,(H,28,34)
• InChIKey: XFRYCKWLXNZXAC-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 140.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.11
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4528610) is N-(4-chloro-2-nitrophenyl)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

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

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

The InChIKey is XFRYCKWLXNZXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O5S2/c1-3-31(4-2)40(37,38)21-12-8-9-18(15-21)25-29-30-26(32(25)20-10-6-5-7-11-20)39-17-24(34)28-22-14-13-19(27)16-23(22)33(35)36/h5-16H,3-4,17H2,1-2H3,(H,28,34).

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

N-(4-chloro-2-nitrophenyl)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 601.11 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-nitrophenyl)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4528610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).