4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis(2-benzofuran-1,3-dione);ethane

C42H34N2O10S — CID 159422942

About 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis(2-benzofuran-1,3-dione);ethane

4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis(2-benzofuran-1,3-dione);ethane (PubChem CID 159422942) has the molecular formula C42H34N2O10S and a molecular weight of 758.81 g/mol. Its IUPAC name is 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis(2-benzofuran-1,3-dione);ethane.

Molecular Properties

• Compound Name: 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis(2-benzofuran-1,3-dione);ethane
• PubChem CID: 159422942
• Molecular Formula: C42H34N2O10S
• Molecular Weight: 758.81 g/mol
• Exact Mass: 758.19
• IUPAC Name: 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis(2-benzofuran-1,3-dione);ethane
• SMILES: CC.Nc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1.O=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21
• InChI: InChI=1S/C24H20N2O4S.2C8H4O3.C2H6/c25-17-1-5-19(6-2-17)29-21-9-13-23(14-10-21)31(27,28)24-15-11-22(12-16-24)30-20-7-3-18(26)4-8-20;2*9-7-5-3-1-2-4-6(5)8(10)11-7;1-2/h1-16H,25-26H2;2*1-4H;1-2H3
• InChIKey: LPZKLSZUNRPWNY-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 191.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.81
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis(2-benzofuran-1,3-dione);ethane?

The IUPAC name of 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis(2-benzofuran-1,3-dione);ethane (CID 159422942) is 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis(2-benzofuran-1,3-dione);ethane.

What is the SMILES notation for 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis(2-benzofuran-1,3-dione);ethane?

The canonical SMILES for 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis(2-benzofuran-1,3-dione);ethane is CC.Nc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1.O=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21.

What is the InChIKey of 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis(2-benzofuran-1,3-dione);ethane?

The InChIKey is LPZKLSZUNRPWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S.2C8H4O3.C2H6/c25-17-1-5-19(6-2-17)29-21-9-13-23(14-10-21)31(27,28)24-15-11-22(12-16-24)30-20-7-3-18(26)4-8-20;2*9-7-5-3-1-2-4-6(5)8(10)11-7;1-2/h1-16H,25-26H2;2*1-4H;1-2H3.

What are the key properties of 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis(2-benzofuran-1,3-dione);ethane?

4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis(2-benzofuran-1,3-dione);ethane has a molecular weight of 758.81 g/mol, XLogP of 8.29, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis(2-benzofuran-1,3-dione);ethane is sourced from PubChem (CID 159422942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).