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

C25H28ClN5O4S2 — CID 4046629

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

N-[3-[4-(4-chlorophenyl)-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 4046629) has the molecular formula C25H28ClN5O4S2 and a molecular weight of 562.12 g/mol. Its IUPAC name is N-[3-[4-(4-chlorophenyl)-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[4-(4-chlorophenyl)-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
• PubChem CID: 4046629
• Molecular Formula: C25H28ClN5O4S2
• Molecular Weight: 562.12 g/mol
• Exact Mass: 561.13
• IUPAC Name: N-[3-[4-(4-chlorophenyl)-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
• SMILES: CC(=O)NCCCc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1-c1ccc(Cl)cc1
• InChI: InChI=1S/C25H28ClN5O4S2/c1-18(32)27-14-4-5-24-28-29-25(31(24)21-10-8-20(26)9-11-21)36-17-23(33)19-6-12-22(13-7-19)37(34,35)30-15-2-3-16-30/h6-13H,2-5,14-17H2,1H3,(H,27,32)
• InChIKey: KGBSDHHTXQINIM-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 114.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.12
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-(4-chlorophenyl)-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (CID 4046629) is N-[3-[4-(4-chlorophenyl)-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

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

The canonical SMILES for N-[3-[4-(4-chlorophenyl)-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is CC(=O)NCCCc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1-c1ccc(Cl)cc1.

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

The InChIKey is KGBSDHHTXQINIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O4S2/c1-18(32)27-14-4-5-24-28-29-25(31(24)21-10-8-20(26)9-11-21)36-17-23(33)19-6-12-22(13-7-19)37(34,35)30-15-2-3-16-30/h6-13H,2-5,14-17H2,1H3,(H,27,32).

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

N-[3-[4-(4-chlorophenyl)-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 562.12 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(4-chlorophenyl)-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 4046629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).