N-(2,5-dimethoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H26N4O5S2 — CID 23407621

About N-(2,5-dimethoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,5-dimethoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 23407621) has the molecular formula C23H26N4O5S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,5-dimethoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 23407621
• Molecular Formula: C23H26N4O5S2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.13
• IUPAC Name: N-(2,5-dimethoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cc(OC)ccc1OC
• InChI: InChI=1S/C23H26N4O5S2/c1-5-12-27-21(15-34(29,30)18-9-6-16(2)7-10-18)25-26-23(27)33-14-22(28)24-19-13-17(31-3)8-11-20(19)32-4/h5-11,13H,1,12,14-15H2,2-4H3,(H,24,28)
• InChIKey: YVASSPGRDNAKMN-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 23407621) is N-(2,5-dimethoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cc(OC)ccc1OC.

What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is YVASSPGRDNAKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S2/c1-5-12-27-21(15-34(29,30)18-9-6-16(2)7-10-18)25-26-23(27)33-14-22(28)24-19-13-17(31-3)8-11-20(19)32-4/h5-11,13H,1,12,14-15H2,2-4H3,(H,24,28).

What are the key properties of N-(2,5-dimethoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2,5-dimethoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 502.62 g/mol, XLogP of 3.49, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 23407621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).