ethyl 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoate

C26H30N4O5S2 — CID 23407819

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

ethyl 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoate (PubChem CID 23407819) has the molecular formula C26H30N4O5S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is ethyl 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoate
• PubChem CID: 23407819
• Molecular Formula: C26H30N4O5S2
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.17
• IUPAC Name: ethyl 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoate
• SMILES: C=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SC(CC)C(=O)Nc1cccc(C(=O)OCC)c1
• InChI: InChI=1S/C26H30N4O5S2/c1-5-15-30-23(17-37(33,34)21-13-11-18(4)12-14-21)28-29-26(30)36-22(6-2)24(31)27-20-10-8-9-19(16-20)25(32)35-7-3/h5,8-14,16,22H,1,6-7,15,17H2,2-4H3,(H,27,31)
• InChIKey: VQOFCPFCBJYCAN-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 120.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	4.43
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 ethyl 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoate?

The IUPAC name of ethyl 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoate (CID 23407819) is ethyl 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoate.

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

The canonical SMILES for ethyl 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoate is C=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SC(CC)C(=O)Nc1cccc(C(=O)OCC)c1.

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

The InChIKey is VQOFCPFCBJYCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S2/c1-5-15-30-23(17-37(33,34)21-13-11-18(4)12-14-21)28-29-26(30)36-22(6-2)24(31)27-20-10-8-9-19(16-20)25(32)35-7-3/h5,8-14,16,22H,1,6-7,15,17H2,2-4H3,(H,27,31).

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

ethyl 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoate has a molecular weight of 542.68 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoate is sourced from PubChem (CID 23407819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).