N-[4-(hexylsulfamoyl)phenyl]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C30H36N6O4S2 — CID 17337210

About N-[4-(hexylsulfamoyl)phenyl]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(hexylsulfamoyl)phenyl]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17337210) has the molecular formula C30H36N6O4S2 and a molecular weight of 608.79 g/mol. Its IUPAC name is N-[4-(hexylsulfamoyl)phenyl]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(hexylsulfamoyl)phenyl]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17337210
• Molecular Formula: C30H36N6O4S2
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.22
• IUPAC Name: N-[4-(hexylsulfamoyl)phenyl]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCCCCCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3OC)n2-c2ccccc2)cc1
• InChI: InChI=1S/C30H36N6O4S2/c1-3-4-5-11-20-32-42(38,39)25-18-16-23(17-19-25)33-29(37)22-41-30-35-34-28(36(30)24-12-7-6-8-13-24)21-31-26-14-9-10-15-27(26)40-2/h6-10,12-19,31-32H,3-5,11,20-22H2,1-2H3,(H,33,37)
• InChIKey: PTIDXRXXHMVEIV-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-(hexylsulfamoyl)phenyl]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17337210) is N-[4-(hexylsulfamoyl)phenyl]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[4-(hexylsulfamoyl)phenyl]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCCCCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3OC)n2-c2ccccc2)cc1.

What is the InChIKey of N-[4-(hexylsulfamoyl)phenyl]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is PTIDXRXXHMVEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4S2/c1-3-4-5-11-20-32-42(38,39)25-18-16-23(17-19-25)33-29(37)22-41-30-35-34-28(36(30)24-12-7-6-8-13-24)21-31-26-14-9-10-15-27(26)40-2/h6-10,12-19,31-32H,3-5,11,20-22H2,1-2H3,(H,33,37).

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

N-[4-(hexylsulfamoyl)phenyl]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 608.79 g/mol, XLogP of 5.48, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(hexylsulfamoyl)phenyl]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17337210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).