5-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid

C29H26ClN7O8S4 — CID 144686231

IUPAC5-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESCOSOCCSc1ccc(S(=O)(=O)O)c(Nc2nc(Cl)nc(Nc3ccc(/N=N/c4cccc5c(S(=O)(=O)O)cccc45)c(C)c3)n2)c1
InChIInChI=1S/C29H26ClN7O8S4/c1-17-15-18(9-11-22(17)36-37-23-7-3-6-21-20(23)5-4-8-25(21)48(38,39)40)31-28-33-27(30)34-29(35-28)32-24-16-19(46-14-13-45-47-44-2)10-12-26(24)49(41,42)43/h3-12,15-16H,13-14H2,1-2H3,(H,38,39,40)(H,41,42,43)(H2,31,32,33,34,35)/b37-36+
InChIKeyOXMHICWLATWGSP-BSRQYYOTSA-N
MW764.29 g/mol
LogP7.70
Rot. Bonds14

About 5-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid

5-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 144686231) has the molecular formula C29H26ClN7O8S4 and a molecular weight of 764.29 g/mol. Its IUPAC name is 5-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name5-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
PubChem CID144686231
Molecular FormulaC29H26ClN7O8S4
Molecular Weight764.29 g/mol
Exact Mass763.04
IUPAC Name5-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESCOSOCCSc1ccc(S(=O)(=O)O)c(Nc2nc(Cl)nc(Nc3ccc(/N=N/c4cccc5c(S(=O)(=O)O)cccc45)c(C)c3)n2)c1
InChIInChI=1S/C29H26ClN7O8S4/c1-17-15-18(9-11-22(17)36-37-23-7-3-6-21-20(23)5-4-8-25(21)48(38,39)40)31-28-33-27(30)34-29(35-28)32-24-16-19(46-14-13-45-47-44-2)10-12-26(24)49(41,42)43/h3-12,15-16H,13-14H2,1-2H3,(H,38,39,40)(H,41,42,43)(H2,31,32,33,34,35)/b37-36+
InChIKeyOXMHICWLATWGSP-BSRQYYOTSA-N
XLogP7.70
TPSA214.65 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.29
LogP ≤ 57.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 5-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 5-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid (CID 144686231) is 5-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 5-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 5-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid is COSOCCSc1ccc(S(=O)(=O)O)c(Nc2nc(Cl)nc(Nc3ccc(/N=N/c4cccc5c(S(=O)(=O)O)cccc45)c(C)c3)n2)c1.
What is the InChIKey of 5-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is OXMHICWLATWGSP-BSRQYYOTSA-N. The full InChI is InChI=1S/C29H26ClN7O8S4/c1-17-15-18(9-11-22(17)36-37-23-7-3-6-21-20(23)5-4-8-25(21)48(38,39)40)31-28-33-27(30)34-29(35-28)32-24-16-19(46-14-13-45-47-44-2)10-12-26(24)49(41,42)43/h3-12,15-16H,13-14H2,1-2H3,(H,38,39,40)(H,41,42,43)(H2,31,32,33,34,35)/b37-36+.
What are the key properties of 5-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid?
5-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 764.29 g/mol, XLogP of 7.70, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 144686231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).