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

C29H33N5O3S2 — CID 100795005

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

2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (PubChem CID 100795005) has the molecular formula C29H33N5O3S2 and a molecular weight of 563.75 g/mol. Its IUPAC name is 2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
• PubChem CID: 100795005
• Molecular Formula: C29H33N5O3S2
• Molecular Weight: 563.75 g/mol
• Exact Mass: 563.20
• IUPAC Name: 2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
• SMILES: Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCSc2n[nH]c(-c3ccccc3)n2)c(C)c1
• InChI: InChI=1S/C29H33N5O3S2/c1-21-18-22(2)27(23(3)19-21)39(36,37)34(16-14-24-10-6-4-7-11-24)20-26(35)30-15-17-38-29-31-28(32-33-29)25-12-8-5-9-13-25/h4-13,18-19H,14-17,20H2,1-3H3,(H,30,35)(H,31,32,33)
• InChIKey: DEBHQTRDRVMMCB-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.75
LogP ≤ 5	4.54
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-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?

The IUPAC name of 2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (CID 100795005) is 2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

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

The canonical SMILES for 2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCSc2n[nH]c(-c3ccccc3)n2)c(C)c1.

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

The InChIKey is DEBHQTRDRVMMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3S2/c1-21-18-22(2)27(23(3)19-21)39(36,37)34(16-14-24-10-6-4-7-11-24)20-26(35)30-15-17-38-29-31-28(32-33-29)25-12-8-5-9-13-25/h4-13,18-19H,14-17,20H2,1-3H3,(H,30,35)(H,31,32,33).

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

2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide has a molecular weight of 563.75 g/mol, XLogP of 4.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is sourced from PubChem (CID 100795005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).