2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide

C24H31N5O3S2 — CID 100795073

About 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide

2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (PubChem CID 100795073) has the molecular formula C24H31N5O3S2 and a molecular weight of 501.68 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
• PubChem CID: 100795073
• Molecular Formula: C24H31N5O3S2
• Molecular Weight: 501.68 g/mol
• Exact Mass: 501.19
• IUPAC Name: 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
• SMILES: Cc1ccc(CN(CC(=O)NCCSc2n[nH]c(C)n2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1
• InChI: InChI=1S/C24H31N5O3S2/c1-16-6-8-21(9-7-16)14-29(34(31,32)23-18(3)12-17(2)13-19(23)4)15-22(30)25-10-11-33-24-26-20(5)27-28-24/h6-9,12-13H,10-11,14-15H2,1-5H3,(H,25,30)(H,26,27,28)
• InChIKey: BJTZJNSYJQCZMN-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.68
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?

The IUPAC name of 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (CID 100795073) is 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

What is the SMILES notation for 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?

The canonical SMILES for 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is Cc1ccc(CN(CC(=O)NCCSc2n[nH]c(C)n2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1.

What is the InChIKey of 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?

The InChIKey is BJTZJNSYJQCZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S2/c1-16-6-8-21(9-7-16)14-29(34(31,32)23-18(3)12-17(2)13-19(23)4)15-22(30)25-10-11-33-24-26-20(5)27-28-24/h6-9,12-13H,10-11,14-15H2,1-5H3,(H,25,30)(H,26,27,28).

What are the key properties of 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?

2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide has a molecular weight of 501.68 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is sourced from PubChem (CID 100795073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).