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

C25H25N5O3S2 — CID 100789656

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

2-[benzenesulfonyl(benzyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (PubChem CID 100789656) has the molecular formula C25H25N5O3S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-[benzenesulfonyl(benzyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[benzenesulfonyl(benzyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
• PubChem CID: 100789656
• Molecular Formula: C25H25N5O3S2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.14
• IUPAC Name: 2-[benzenesulfonyl(benzyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
• SMILES: O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCCSc1n[nH]c(-c2ccccc2)n1
• InChI: InChI=1S/C25H25N5O3S2/c31-23(26-16-17-34-25-27-24(28-29-25)21-12-6-2-7-13-21)19-30(18-20-10-4-1-5-11-20)35(32,33)22-14-8-3-9-15-22/h1-15H,16-19H2,(H,26,31)(H,27,28,29)
• InChIKey: GSXRIFNVNIXNKF-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	3.57
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-[benzenesulfonyl(benzyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?

The IUPAC name of 2-[benzenesulfonyl(benzyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (CID 100789656) is 2-[benzenesulfonyl(benzyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

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

The canonical SMILES for 2-[benzenesulfonyl(benzyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCCSc1n[nH]c(-c2ccccc2)n1.

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

The InChIKey is GSXRIFNVNIXNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S2/c31-23(26-16-17-34-25-27-24(28-29-25)21-12-6-2-7-13-21)19-30(18-20-10-4-1-5-11-20)35(32,33)22-14-8-3-9-15-22/h1-15H,16-19H2,(H,26,31)(H,27,28,29).

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

2-[benzenesulfonyl(benzyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide has a molecular weight of 507.64 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzenesulfonyl(benzyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is sourced from PubChem (CID 100789656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).