4-[[4-(5-aminooxysulfonyl-2-sulfinooxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonic acid

C36H31N9O12S3 — CID 21301640

About 4-[[4-(5-aminooxysulfonyl-2-sulfinooxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonic acid

4-[[4-(5-aminooxysulfonyl-2-sulfinooxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonic acid (PubChem CID 21301640) has the molecular formula C36H31N9O12S3 and a molecular weight of 877.90 g/mol. Its IUPAC name is 4-[[4-(5-aminooxysulfonyl-2-sulfinooxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-(5-aminooxysulfonyl-2-sulfinooxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonic acid
• PubChem CID: 21301640
• Molecular Formula: C36H31N9O12S3
• Molecular Weight: 877.90 g/mol
• Exact Mass: 877.13
• IUPAC Name: 4-[[4-(5-aminooxysulfonyl-2-sulfinooxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonic acid
• SMILES: Cn1c(=O)cc2c3c(c(Nc4cc(Nc5nc(Nc6cc(S(=O)(=O)ON)ccc6OS(=O)O)nc(N6CCOCC6)n5)ccc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2
• InChI: InChI=1S/C36H31N9O12S3/c1-44-27-9-8-24(32-31(27)23(18-30(44)46)21-4-2-3-5-22(21)33(32)47)39-26-16-19(6-11-29(26)59(50,51)52)38-34-41-35(43-36(42-34)45-12-14-55-15-13-45)40-25-17-20(60(53,54)57-37)7-10-28(25)56-58(48)49/h2-11,16-18,39H,12-15,37H2,1H3,(H,48,49)(H,50,51,52)(H2,38,40,41,42,43)
• InChIKey: SFHRRRUCOJYYPM-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 296.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.90
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-aminooxysulfonyl-2-sulfinooxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonic acid?

The IUPAC name of 4-[[4-(5-aminooxysulfonyl-2-sulfinooxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonic acid (CID 21301640) is 4-[[4-(5-aminooxysulfonyl-2-sulfinooxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonic acid.

What is the SMILES notation for 4-[[4-(5-aminooxysulfonyl-2-sulfinooxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonic acid?

The canonical SMILES for 4-[[4-(5-aminooxysulfonyl-2-sulfinooxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonic acid is Cn1c(=O)cc2c3c(c(Nc4cc(Nc5nc(Nc6cc(S(=O)(=O)ON)ccc6OS(=O)O)nc(N6CCOCC6)n5)ccc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2.

What is the InChIKey of 4-[[4-(5-aminooxysulfonyl-2-sulfinooxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonic acid?

The InChIKey is SFHRRRUCOJYYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N9O12S3/c1-44-27-9-8-24(32-31(27)23(18-30(44)46)21-4-2-3-5-22(21)33(32)47)39-26-16-19(6-11-29(26)59(50,51)52)38-34-41-35(43-36(42-34)45-12-14-55-15-13-45)40-25-17-20(60(53,54)57-37)7-10-28(25)56-58(48)49/h2-11,16-18,39H,12-15,37H2,1H3,(H,48,49)(H,50,51,52)(H2,38,40,41,42,43).

What are the key properties of 4-[[4-(5-aminooxysulfonyl-2-sulfinooxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonic acid?

4-[[4-(5-aminooxysulfonyl-2-sulfinooxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonic acid has a molecular weight of 877.90 g/mol, XLogP of 3.34, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(5-aminooxysulfonyl-2-sulfinooxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonic acid is sourced from PubChem (CID 21301640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).