disodium;4-[[4-chloro-6-(4-hydroxy-2-sulfinatooxyanilino)-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]benzenesulfonate

C32H20ClN7Na2O9S2 — CID 21301635

About disodium;4-[[4-chloro-6-(4-hydroxy-2-sulfinatooxyanilino)-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]benzenesulfonate

disodium;4-[[4-chloro-6-(4-hydroxy-2-sulfinatooxyanilino)-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]benzenesulfonate (PubChem CID 21301635) has the molecular formula C32H20ClN7Na2O9S2 and a molecular weight of 792.12 g/mol. Its IUPAC name is disodium;4-[[4-chloro-6-(4-hydroxy-2-sulfinatooxyanilino)-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]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;4-[[4-chloro-6-(4-hydroxy-2-sulfinatooxyanilino)-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]benzenesulfonate
• PubChem CID: 21301635
• Molecular Formula: C32H20ClN7Na2O9S2
• Molecular Weight: 792.12 g/mol
• Exact Mass: 791.02
• IUPAC Name: disodium;4-[[4-chloro-6-(4-hydroxy-2-sulfinatooxyanilino)-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]benzenesulfonate
• SMILES: Cn1c(=O)cc2c3c(c(Nc4cc(Nc5nc(Cl)nc(Nc6ccc(O)cc6OS(=O)[O-])n5)ccc4S(=O)(=O)[O-])ccc31)C(=O)c1ccccc1-2.[Na+].[Na+]
• InChI: InChI=1S/C32H22ClN7O9S2.2Na/c1-40-23-10-9-21(28-27(23)19(14-26(40)42)17-4-2-3-5-18(17)29(28)43)35-22-12-15(6-11-25(22)51(46,47)48)34-31-37-30(33)38-32(39-31)36-20-8-7-16(41)13-24(20)49-50(44)45;;/h2-14,35,41H,1H3,(H,44,45)(H,46,47,48)(H2,34,36,37,38,39);;/q;2*+1/p-2
• InChIKey: PNWAHIIHPMYRJN-UHFFFAOYSA-L
• XLogP: -1.39
• TPSA: 240.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.12
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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 disodium;4-[[4-chloro-6-(4-hydroxy-2-sulfinatooxyanilino)-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]benzenesulfonate?

The IUPAC name of disodium;4-[[4-chloro-6-(4-hydroxy-2-sulfinatooxyanilino)-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]benzenesulfonate (CID 21301635) is disodium;4-[[4-chloro-6-(4-hydroxy-2-sulfinatooxyanilino)-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]benzenesulfonate.

What is the SMILES notation for disodium;4-[[4-chloro-6-(4-hydroxy-2-sulfinatooxyanilino)-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]benzenesulfonate?

The canonical SMILES for disodium;4-[[4-chloro-6-(4-hydroxy-2-sulfinatooxyanilino)-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]benzenesulfonate is Cn1c(=O)cc2c3c(c(Nc4cc(Nc5nc(Cl)nc(Nc6ccc(O)cc6OS(=O)[O-])n5)ccc4S(=O)(=O)[O-])ccc31)C(=O)c1ccccc1-2.[Na+].[Na+].

What is the InChIKey of disodium;4-[[4-chloro-6-(4-hydroxy-2-sulfinatooxyanilino)-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]benzenesulfonate?

The InChIKey is PNWAHIIHPMYRJN-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H22ClN7O9S2.2Na/c1-40-23-10-9-21(28-27(23)19(14-26(40)42)17-4-2-3-5-18(17)29(28)43)35-22-12-15(6-11-25(22)51(46,47)48)34-31-37-30(33)38-32(39-31)36-20-8-7-16(41)13-24(20)49-50(44)45;;/h2-14,35,41H,1H3,(H,44,45)(H,46,47,48)(H2,34,36,37,38,39);;/q;2*+1/p-2.

What are the key properties of disodium;4-[[4-chloro-6-(4-hydroxy-2-sulfinatooxyanilino)-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]benzenesulfonate?

disodium;4-[[4-chloro-6-(4-hydroxy-2-sulfinatooxyanilino)-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]benzenesulfonate has a molecular weight of 792.12 g/mol, XLogP of -1.39, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-[[4-chloro-6-(4-hydroxy-2-sulfinatooxyanilino)-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]benzenesulfonate is sourced from PubChem (CID 21301635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).