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

C26H27N5O4S2 — CID 100791093

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

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (PubChem CID 100791093) has the molecular formula C26H27N5O4S2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
• PubChem CID: 100791093
• Molecular Formula: C26H27N5O4S2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.15
• IUPAC Name: 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2n[nH]c(-c3ccccc3)n2)Cc2ccccc2)cc1
• InChI: InChI=1S/C26H27N5O4S2/c1-35-22-12-14-23(15-13-22)37(33,34)31(18-20-8-4-2-5-9-20)19-24(32)27-16-17-36-26-28-25(29-30-26)21-10-6-3-7-11-21/h2-15H,16-19H2,1H3,(H,27,32)(H,28,29,30)
• InChIKey: WRWRVNYVNAPLAP-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?

The IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (CID 100791093) is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

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

The canonical SMILES for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2n[nH]c(-c3ccccc3)n2)Cc2ccccc2)cc1.

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

The InChIKey is WRWRVNYVNAPLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S2/c1-35-22-12-14-23(15-13-22)37(33,34)31(18-20-8-4-2-5-9-20)19-24(32)27-16-17-36-26-28-25(29-30-26)21-10-6-3-7-11-21/h2-15H,16-19H2,1H3,(H,27,32)(H,28,29,30).

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

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide has a molecular weight of 537.67 g/mol, XLogP of 3.58, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is sourced from PubChem (CID 100791093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).