[2-[2-[2-[4-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetyl] 2-[2-[2-[4-[(4-acetamidophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetate

C46H42ClN3O12S2 — CID 90904973

About [2-[2-[2-[4-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetyl] 2-[2-[2-[4-[(4-acetamidophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetate

[2-[2-[2-[4-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetyl] 2-[2-[2-[4-[(4-acetamidophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetate (PubChem CID 90904973) has the molecular formula C46H42ClN3O12S2 and a molecular weight of 928.44 g/mol. Its IUPAC name is [2-[2-[2-[4-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetyl] 2-[2-[2-[4-[(4-acetamidophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetate.

Molecular Properties

• Compound Name: [2-[2-[2-[4-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetyl] 2-[2-[2-[4-[(4-acetamidophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetate
• PubChem CID: 90904973
• Molecular Formula: C46H42ClN3O12S2
• Molecular Weight: 928.44 g/mol
• Exact Mass: 927.19
• IUPAC Name: [2-[2-[2-[4-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetyl] 2-[2-[2-[4-[(4-acetamidophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetate
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OCCOc3ccccc3CC(=O)OC(=O)Cc3ccccc3OCCOc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C46H42ClN3O12S2/c1-32(51)48-36-16-24-42(25-17-36)64(56,57)50-38-14-20-40(21-15-38)59-27-29-61-44-9-5-3-7-34(44)31-46(53)62-45(52)30-33-6-2-4-8-43(33)60-28-26-58-39-18-12-37(13-19-39)49-63(54,55)41-22-10-35(47)11-23-41/h2-25,49-50H,26-31H2,1H3,(H,48,51)
• InChIKey: YUXXKRUXYPLCQV-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 201.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.44
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[4-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetyl] 2-[2-[2-[4-[(4-acetamidophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetate?

The IUPAC name of [2-[2-[2-[4-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetyl] 2-[2-[2-[4-[(4-acetamidophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetate (CID 90904973) is [2-[2-[2-[4-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetyl] 2-[2-[2-[4-[(4-acetamidophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetate.

What is the SMILES notation for [2-[2-[2-[4-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetyl] 2-[2-[2-[4-[(4-acetamidophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetate?

The canonical SMILES for [2-[2-[2-[4-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetyl] 2-[2-[2-[4-[(4-acetamidophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetate is CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OCCOc3ccccc3CC(=O)OC(=O)Cc3ccccc3OCCOc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cc2)cc1.

What is the InChIKey of [2-[2-[2-[4-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetyl] 2-[2-[2-[4-[(4-acetamidophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetate?

The InChIKey is YUXXKRUXYPLCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42ClN3O12S2/c1-32(51)48-36-16-24-42(25-17-36)64(56,57)50-38-14-20-40(21-15-38)59-27-29-61-44-9-5-3-7-34(44)31-46(53)62-45(52)30-33-6-2-4-8-43(33)60-28-26-58-39-18-12-37(13-19-39)49-63(54,55)41-22-10-35(47)11-23-41/h2-25,49-50H,26-31H2,1H3,(H,48,51).

What are the key properties of [2-[2-[2-[4-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetyl] 2-[2-[2-[4-[(4-acetamidophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetate?

[2-[2-[2-[4-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetyl] 2-[2-[2-[4-[(4-acetamidophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetate has a molecular weight of 928.44 g/mol, XLogP of 7.67, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[4-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetyl] 2-[2-[2-[4-[(4-acetamidophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetate is sourced from PubChem (CID 90904973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).