4-[[8,15-dioxo-16-(phenoxymethyl)-12-[4-phenyl-2-(trioxidanylsulfanyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonic acid

C41H28N2O10S2 — CID 20793175

About 4-[[8,15-dioxo-16-(phenoxymethyl)-12-[4-phenyl-2-(trioxidanylsulfanyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonic acid

4-[[8,15-dioxo-16-(phenoxymethyl)-12-[4-phenyl-2-(trioxidanylsulfanyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonic acid (PubChem CID 20793175) has the molecular formula C41H28N2O10S2 and a molecular weight of 772.81 g/mol. Its IUPAC name is 4-[[8,15-dioxo-16-(phenoxymethyl)-12-[4-phenyl-2-(trioxidanylsulfanyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[[8,15-dioxo-16-(phenoxymethyl)-12-[4-phenyl-2-(trioxidanylsulfanyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonic acid
• PubChem CID: 20793175
• Molecular Formula: C41H28N2O10S2
• Molecular Weight: 772.81 g/mol
• Exact Mass: 772.12
• IUPAC Name: 4-[[8,15-dioxo-16-(phenoxymethyl)-12-[4-phenyl-2-(trioxidanylsulfanyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonic acid
• SMILES: O=C1c2ccccc2-c2c(COc3ccccc3)c(=O)[nH]c3c(Oc4ccc(-c5ccccc5)cc4SOOO)cc(Nc4ccc(S(=O)(=O)O)cc4)c1c23
• InChI: InChI=1S/C41H28N2O10S2/c44-40-30-14-8-7-13-29(30)36-31(23-50-27-11-5-2-6-12-27)41(45)43-39-34(22-32(37(40)38(36)39)42-26-16-18-28(19-17-26)55(47,48)49)51-33-20-15-25(21-35(33)54-53-52-46)24-9-3-1-4-10-24/h1-22,42,46H,23H2,(H,43,45)(H,47,48,49)
• InChIKey: BKIJKSZHZSOFGB-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 173.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.81
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[8,15-dioxo-16-(phenoxymethyl)-12-[4-phenyl-2-(trioxidanylsulfanyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonic acid?

The IUPAC name of 4-[[8,15-dioxo-16-(phenoxymethyl)-12-[4-phenyl-2-(trioxidanylsulfanyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonic acid (CID 20793175) is 4-[[8,15-dioxo-16-(phenoxymethyl)-12-[4-phenyl-2-(trioxidanylsulfanyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonic acid.

What is the SMILES notation for 4-[[8,15-dioxo-16-(phenoxymethyl)-12-[4-phenyl-2-(trioxidanylsulfanyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonic acid?

The canonical SMILES for 4-[[8,15-dioxo-16-(phenoxymethyl)-12-[4-phenyl-2-(trioxidanylsulfanyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonic acid is O=C1c2ccccc2-c2c(COc3ccccc3)c(=O)[nH]c3c(Oc4ccc(-c5ccccc5)cc4SOOO)cc(Nc4ccc(S(=O)(=O)O)cc4)c1c23.

What is the InChIKey of 4-[[8,15-dioxo-16-(phenoxymethyl)-12-[4-phenyl-2-(trioxidanylsulfanyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonic acid?

The InChIKey is BKIJKSZHZSOFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N2O10S2/c44-40-30-14-8-7-13-29(30)36-31(23-50-27-11-5-2-6-12-27)41(45)43-39-34(22-32(37(40)38(36)39)42-26-16-18-28(19-17-26)55(47,48)49)51-33-20-15-25(21-35(33)54-53-52-46)24-9-3-1-4-10-24/h1-22,42,46H,23H2,(H,43,45)(H,47,48,49).

What are the key properties of 4-[[8,15-dioxo-16-(phenoxymethyl)-12-[4-phenyl-2-(trioxidanylsulfanyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonic acid?

4-[[8,15-dioxo-16-(phenoxymethyl)-12-[4-phenyl-2-(trioxidanylsulfanyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonic acid has a molecular weight of 772.81 g/mol, XLogP of 9.20, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[8,15-dioxo-16-(phenoxymethyl)-12-[4-phenyl-2-(trioxidanylsulfanyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 20793175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).