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

C24H31N5O3S2 — CID 100795004

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

N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide (PubChem CID 100795004) has the molecular formula C24H31N5O3S2 and a molecular weight of 501.68 g/mol. Its IUPAC name is N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide.

Molecular Properties

• Compound Name: N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
• PubChem CID: 100795004
• Molecular Formula: C24H31N5O3S2
• Molecular Weight: 501.68 g/mol
• Exact Mass: 501.19
• IUPAC Name: N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
• SMILES: Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCSc2n[nH]c(C)n2)c(C)c1
• InChI: InChI=1S/C24H31N5O3S2/c1-17-14-18(2)23(19(3)15-17)34(31,32)29(12-10-21-8-6-5-7-9-21)16-22(30)25-11-13-33-24-26-20(4)27-28-24/h5-9,14-15H,10-13,16H2,1-4H3,(H,25,30)(H,26,27,28)
• InChIKey: VABSGIKOIJCBPZ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.68
LogP ≤ 5	3.18
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 N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?

The IUPAC name of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide (CID 100795004) is N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide.

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

The canonical SMILES for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide is Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCSc2n[nH]c(C)n2)c(C)c1.

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

The InChIKey is VABSGIKOIJCBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S2/c1-17-14-18(2)23(19(3)15-17)34(31,32)29(12-10-21-8-6-5-7-9-21)16-22(30)25-11-13-33-24-26-20(4)27-28-24/h5-9,14-15H,10-13,16H2,1-4H3,(H,25,30)(H,26,27,28).

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

N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide has a molecular weight of 501.68 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 100795004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).