2-[[16-benzoyl-8,15-dioxo-12-(4-sulfophenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C44H28ClN7O13S3 — CID 88891548

About 2-[[16-benzoyl-8,15-dioxo-12-(4-sulfophenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

2-[[16-benzoyl-8,15-dioxo-12-(4-sulfophenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 88891548) has the molecular formula C44H28ClN7O13S3 and a molecular weight of 994.40 g/mol. Its IUPAC name is 2-[[16-benzoyl-8,15-dioxo-12-(4-sulfophenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[16-benzoyl-8,15-dioxo-12-(4-sulfophenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• PubChem CID: 88891548
• Molecular Formula: C44H28ClN7O13S3
• Molecular Weight: 994.40 g/mol
• Exact Mass: 993.06
• IUPAC Name: 2-[[16-benzoyl-8,15-dioxo-12-(4-sulfophenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• SMILES: O=C(c1ccccc1)c1c2c3c(c(Nc4cc(Nc5nc(Cl)nc(Nc6ccc(S(=O)(=O)O)cc6)n5)ccc4S(=O)(=O)O)cc(Oc4ccc(S(=O)(=O)O)cc4)c3[nH]c1=O)C(=O)c1ccccc1-2
• InChI: InChI=1S/C44H28ClN7O13S3/c45-42-50-43(46-23-10-15-26(16-11-23)66(56,57)58)52-44(51-42)47-24-12-19-33(68(62,63)64)30(20-24)48-31-21-32(65-25-13-17-27(18-14-25)67(59,60)61)38-36-34(28-8-4-5-9-29(28)40(54)35(31)36)37(41(55)49-38)39(53)22-6-2-1-3-7-22/h1-21,48H,(H,49,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,46,47,50,51,52)
• InChIKey: MJQNIFLBFGYPET-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 314.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	994.40
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[16-benzoyl-8,15-dioxo-12-(4-sulfophenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The IUPAC name of 2-[[16-benzoyl-8,15-dioxo-12-(4-sulfophenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 88891548) is 2-[[16-benzoyl-8,15-dioxo-12-(4-sulfophenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

What is the SMILES notation for 2-[[16-benzoyl-8,15-dioxo-12-(4-sulfophenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The canonical SMILES for 2-[[16-benzoyl-8,15-dioxo-12-(4-sulfophenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is O=C(c1ccccc1)c1c2c3c(c(Nc4cc(Nc5nc(Cl)nc(Nc6ccc(S(=O)(=O)O)cc6)n5)ccc4S(=O)(=O)O)cc(Oc4ccc(S(=O)(=O)O)cc4)c3[nH]c1=O)C(=O)c1ccccc1-2.

What is the InChIKey of 2-[[16-benzoyl-8,15-dioxo-12-(4-sulfophenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The InChIKey is MJQNIFLBFGYPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28ClN7O13S3/c45-42-50-43(46-23-10-15-26(16-11-23)66(56,57)58)52-44(51-42)47-24-12-19-33(68(62,63)64)30(20-24)48-31-21-32(65-25-13-17-27(18-14-25)67(59,60)61)38-36-34(28-8-4-5-9-29(28)40(54)35(31)36)37(41(55)49-38)39(53)22-6-2-1-3-7-22/h1-21,48H,(H,49,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,46,47,50,51,52).

What are the key properties of 2-[[16-benzoyl-8,15-dioxo-12-(4-sulfophenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

2-[[16-benzoyl-8,15-dioxo-12-(4-sulfophenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 994.40 g/mol, XLogP of 7.57, 13 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[16-benzoyl-8,15-dioxo-12-(4-sulfophenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 88891548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).