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

C26H26ClN5O3S2 — CID 100790171

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

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (PubChem CID 100790171) has the molecular formula C26H26ClN5O3S2 and a molecular weight of 556.11 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
• PubChem CID: 100790171
• Molecular Formula: C26H26ClN5O3S2
• Molecular Weight: 556.11 g/mol
• Exact Mass: 555.12
• IUPAC Name: 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2n[nH]c(-c3ccccc3)n2)Cc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C26H26ClN5O3S2/c1-19-7-13-23(14-8-19)37(34,35)32(17-20-9-11-22(27)12-10-20)18-24(33)28-15-16-36-26-29-25(30-31-26)21-5-3-2-4-6-21/h2-14H,15-18H2,1H3,(H,28,33)(H,29,30,31)
• InChIKey: UZCGMDBYNHCVDL-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.11
LogP ≤ 5	4.53
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-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (CID 100790171) is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2n[nH]c(-c3ccccc3)n2)Cc2ccc(Cl)cc2)cc1.

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

The InChIKey is UZCGMDBYNHCVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3S2/c1-19-7-13-23(14-8-19)37(34,35)32(17-20-9-11-22(27)12-10-20)18-24(33)28-15-16-36-26-29-25(30-31-26)21-5-3-2-4-6-21/h2-14H,15-18H2,1H3,(H,28,33)(H,29,30,31).

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

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide has a molecular weight of 556.11 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is sourced from PubChem (CID 100790171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).