4-[[16-benzoyl-12-[2-methyl-4-(2-methylbutan-2-yl)-6-(trioxidanylsulfanyl)phenoxy]-8,15-dioxo-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

C41H34N2O10S2 — CID 21022908

About 4-[[16-benzoyl-12-[2-methyl-4-(2-methylbutan-2-yl)-6-(trioxidanylsulfanyl)phenoxy]-8,15-dioxo-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-[[16-benzoyl-12-[2-methyl-4-(2-methylbutan-2-yl)-6-(trioxidanylsulfanyl)phenoxy]-8,15-dioxo-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 21022908) has the molecular formula C41H34N2O10S2 and a molecular weight of 778.86 g/mol. Its IUPAC name is 4-[[16-benzoyl-12-[2-methyl-4-(2-methylbutan-2-yl)-6-(trioxidanylsulfanyl)phenoxy]-8,15-dioxo-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-[[16-benzoyl-12-[2-methyl-4-(2-methylbutan-2-yl)-6-(trioxidanylsulfanyl)phenoxy]-8,15-dioxo-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: 21022908
• Molecular Formula: C41H34N2O10S2
• Molecular Weight: 778.86 g/mol
• Exact Mass: 778.17
• IUPAC Name: 4-[[16-benzoyl-12-[2-methyl-4-(2-methylbutan-2-yl)-6-(trioxidanylsulfanyl)phenoxy]-8,15-dioxo-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: CCC(C)(C)c1cc(C)c(Oc2cc(Nc3ccc(S(=O)(=O)O)cc3)c3c4c(c(C(=O)c5ccccc5)c(=O)[nH]c24)-c2ccccc2C3=O)c(SOOO)c1
• InChI: InChI=1S/C41H34N2O10S2/c1-5-41(3,4)24-19-22(2)39(31(20-24)54-53-52-47)51-30-21-29(42-25-15-17-26(18-16-25)55(48,49)50)33-34-32(27-13-9-10-14-28(27)38(33)45)35(40(46)43-36(30)34)37(44)23-11-7-6-8-12-23/h6-21,42,47H,5H2,1-4H3,(H,43,46)(H,48,49,50)
• InChIKey: DOTITPXKMCYSPF-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 181.32 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	778.86
LogP ≤ 5	9.18
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-[[16-benzoyl-12-[2-methyl-4-(2-methylbutan-2-yl)-6-(trioxidanylsulfanyl)phenoxy]-8,15-dioxo-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-[[16-benzoyl-12-[2-methyl-4-(2-methylbutan-2-yl)-6-(trioxidanylsulfanyl)phenoxy]-8,15-dioxo-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 21022908) is 4-[[16-benzoyl-12-[2-methyl-4-(2-methylbutan-2-yl)-6-(trioxidanylsulfanyl)phenoxy]-8,15-dioxo-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-[[16-benzoyl-12-[2-methyl-4-(2-methylbutan-2-yl)-6-(trioxidanylsulfanyl)phenoxy]-8,15-dioxo-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-[[16-benzoyl-12-[2-methyl-4-(2-methylbutan-2-yl)-6-(trioxidanylsulfanyl)phenoxy]-8,15-dioxo-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 CCC(C)(C)c1cc(C)c(Oc2cc(Nc3ccc(S(=O)(=O)O)cc3)c3c4c(c(C(=O)c5ccccc5)c(=O)[nH]c24)-c2ccccc2C3=O)c(SOOO)c1.

What is the InChIKey of 4-[[16-benzoyl-12-[2-methyl-4-(2-methylbutan-2-yl)-6-(trioxidanylsulfanyl)phenoxy]-8,15-dioxo-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 DOTITPXKMCYSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N2O10S2/c1-5-41(3,4)24-19-22(2)39(31(20-24)54-53-52-47)51-30-21-29(42-25-15-17-26(18-16-25)55(48,49)50)33-34-32(27-13-9-10-14-28(27)38(33)45)35(40(46)43-36(30)34)37(44)23-11-7-6-8-12-23/h6-21,42,47H,5H2,1-4H3,(H,43,46)(H,48,49,50).

What are the key properties of 4-[[16-benzoyl-12-[2-methyl-4-(2-methylbutan-2-yl)-6-(trioxidanylsulfanyl)phenoxy]-8,15-dioxo-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-[[16-benzoyl-12-[2-methyl-4-(2-methylbutan-2-yl)-6-(trioxidanylsulfanyl)phenoxy]-8,15-dioxo-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 778.86 g/mol, XLogP of 9.18, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[16-benzoyl-12-[2-methyl-4-(2-methylbutan-2-yl)-6-(trioxidanylsulfanyl)phenoxy]-8,15-dioxo-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 21022908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).