N-[2-[5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]acetamide

C24H27N5O4S2 — CID 4663078

About N-[2-[5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]acetamide

N-[2-[5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 4663078) has the molecular formula C24H27N5O4S2 and a molecular weight of 513.65 g/mol. Its IUPAC name is N-[2-[5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]acetamide
• PubChem CID: 4663078
• Molecular Formula: C24H27N5O4S2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.15
• IUPAC Name: N-[2-[5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]acetamide
• SMILES: CC(=O)NCCc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1-c1ccccc1
• InChI: InChI=1S/C24H27N5O4S2/c1-18(30)25-14-13-23-26-27-24(29(23)20-7-3-2-4-8-20)34-17-22(31)19-9-11-21(12-10-19)35(32,33)28-15-5-6-16-28/h2-4,7-12H,5-6,13-17H2,1H3,(H,25,30)
• InChIKey: QTASJEOUOGNFAZ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 114.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]acetamide?

The IUPAC name of N-[2-[5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]acetamide (CID 4663078) is N-[2-[5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]acetamide.

What is the SMILES notation for N-[2-[5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]acetamide?

The canonical SMILES for N-[2-[5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]acetamide is CC(=O)NCCc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1-c1ccccc1.

What is the InChIKey of N-[2-[5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]acetamide?

The InChIKey is QTASJEOUOGNFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S2/c1-18(30)25-14-13-23-26-27-24(29(23)20-7-3-2-4-8-20)34-17-22(31)19-9-11-21(12-10-19)35(32,33)28-15-5-6-16-28/h2-4,7-12H,5-6,13-17H2,1H3,(H,25,30).

What are the key properties of N-[2-[5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]acetamide?

N-[2-[5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 513.65 g/mol, XLogP of 2.71, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 4663078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).