methyl 3-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C23H24N4O5S2 — CID 23407614

About methyl 3-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 3-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 23407614) has the molecular formula C23H24N4O5S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is methyl 3-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 23407614
• Molecular Formula: C23H24N4O5S2
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.12
• IUPAC Name: methyl 3-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: C=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1
• InChI: InChI=1S/C23H24N4O5S2/c1-4-12-27-20(15-34(30,31)19-10-8-16(2)9-11-19)25-26-23(27)33-14-21(28)24-18-7-5-6-17(13-18)22(29)32-3/h4-11,13H,1,12,14-15H2,2-3H3,(H,24,28)
• InChIKey: AMPAXPJHVPUGPQ-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 120.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.26
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 methyl 3-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of methyl 3-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 23407614) is methyl 3-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 3-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for methyl 3-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1.

What is the InChIKey of methyl 3-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is AMPAXPJHVPUGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S2/c1-4-12-27-20(15-34(30,31)19-10-8-16(2)9-11-19)25-26-23(27)33-14-21(28)24-18-7-5-6-17(13-18)22(29)32-3/h4-11,13H,1,12,14-15H2,2-3H3,(H,24,28).

What are the key properties of methyl 3-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

methyl 3-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 500.60 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 23407614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).