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

C27H26N6O6S2 — CID 23964509

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

N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 23964509) has the molecular formula C27H26N6O6S2 and a molecular weight of 594.68 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 23964509
• Molecular Formula: C27H26N6O6S2
• Molecular Weight: 594.68 g/mol
• Exact Mass: 594.14
• IUPAC Name: N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1
• InChI: InChI=1S/C27H26N6O6S2/c1-39-24-13-12-21(33(35)36)17-23(24)28-25(34)18-40-27-30-29-26(32(27)20-9-3-2-4-10-20)19-8-7-11-22(16-19)41(37,38)31-14-5-6-15-31/h2-4,7-13,16-17H,5-6,14-15,18H2,1H3,(H,28,34)
• InChIKey: ACCQWDQVODJALO-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 149.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.68
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 23964509) is N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1.

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

The InChIKey is ACCQWDQVODJALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O6S2/c1-39-24-13-12-21(33(35)36)17-23(24)28-25(34)18-40-27-30-29-26(32(27)20-9-3-2-4-10-20)19-8-7-11-22(16-19)41(37,38)31-14-5-6-15-31/h2-4,7-13,16-17H,5-6,14-15,18H2,1H3,(H,28,34).

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

N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 594.68 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 23964509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).