5-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfanyloxyperoxyphenyl]ethenyl]benzenesulfonic acid

C42H46N14O12S2 — CID 59790483

IUPAC5-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfanyloxyperoxyphenyl]ethenyl]benzenesulfonic acid
SMILESO=C(NCCO)c1ccc(Nc2nc(NCCO)nc(Nc3ccc(/C=C/c4ccc(Nc5nc(NCCO)nc(Nc6ccc(C(=O)NCCO)cc6)n5)cc4S(=O)(=O)O)c(OOOS)c3)n2)cc1
InChIInChI=1S/C42H46N14O12S2/c57-19-15-43-35(61)27-5-9-29(10-6-27)47-39-51-37(45-17-21-59)53-41(55-39)49-31-13-3-25(33(23-31)66-67-68-69)1-2-26-4-14-32(24-34(26)70(63,64)65)50-42-54-38(46-18-22-60)52-40(56-42)48-30-11-7-28(8-12-30)36(62)44-16-20-58/h1-14,23-24,57-60,69H,15-22H2,(H,43,61)(H,44,62)(H,63,64,65)(H3,45,47,49,51,53,55)(H3,46,48,50,52,54,56)/b2-1+
InChIKeyAEPFCANFHFKBOX-OWOJBTEDSA-N
MW1003.05 g/mol
LogP2.79
Rot. Bonds26

About 5-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfanyloxyperoxyphenyl]ethenyl]benzenesulfonic acid

5-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfanyloxyperoxyphenyl]ethenyl]benzenesulfonic acid (PubChem CID 59790483) has the molecular formula C42H46N14O12S2 and a molecular weight of 1003.05 g/mol. Its IUPAC name is 5-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfanyloxyperoxyphenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfanyloxyperoxyphenyl]ethenyl]benzenesulfonic acid
PubChem CID59790483
Molecular FormulaC42H46N14O12S2
Molecular Weight1003.05 g/mol
Exact Mass1002.29
IUPAC Name5-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfanyloxyperoxyphenyl]ethenyl]benzenesulfonic acid
SMILESO=C(NCCO)c1ccc(Nc2nc(NCCO)nc(Nc3ccc(/C=C/c4ccc(Nc5nc(NCCO)nc(Nc6ccc(C(=O)NCCO)cc6)n5)cc4S(=O)(=O)O)c(OOOS)c3)n2)cc1
InChIInChI=1S/C42H46N14O12S2/c57-19-15-43-35(61)27-5-9-29(10-6-27)47-39-51-37(45-17-21-59)53-41(55-39)49-31-13-3-25(33(23-31)66-67-68-69)1-2-26-4-14-32(24-34(26)70(63,64)65)50-42-54-38(46-18-22-60)52-40(56-42)48-30-11-7-28(8-12-30)36(62)44-16-20-58/h1-14,23-24,57-60,69H,15-22H2,(H,43,61)(H,44,62)(H,63,64,65)(H3,45,47,49,51,53,55)(H3,46,48,50,52,54,56)/b2-1+
InChIKeyAEPFCANFHFKBOX-OWOJBTEDSA-N
XLogP2.79
TPSA370.70 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.05
LogP ≤ 52.79
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 5-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfanyloxyperoxyphenyl]ethenyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfanyloxyperoxyphenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfanyloxyperoxyphenyl]ethenyl]benzenesulfonic acid (CID 59790483) is 5-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfanyloxyperoxyphenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfanyloxyperoxyphenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfanyloxyperoxyphenyl]ethenyl]benzenesulfonic acid is O=C(NCCO)c1ccc(Nc2nc(NCCO)nc(Nc3ccc(/C=C/c4ccc(Nc5nc(NCCO)nc(Nc6ccc(C(=O)NCCO)cc6)n5)cc4S(=O)(=O)O)c(OOOS)c3)n2)cc1.
What is the InChIKey of 5-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfanyloxyperoxyphenyl]ethenyl]benzenesulfonic acid?
The InChIKey is AEPFCANFHFKBOX-OWOJBTEDSA-N. The full InChI is InChI=1S/C42H46N14O12S2/c57-19-15-43-35(61)27-5-9-29(10-6-27)47-39-51-37(45-17-21-59)53-41(55-39)49-31-13-3-25(33(23-31)66-67-68-69)1-2-26-4-14-32(24-34(26)70(63,64)65)50-42-54-38(46-18-22-60)52-40(56-42)48-30-11-7-28(8-12-30)36(62)44-16-20-58/h1-14,23-24,57-60,69H,15-22H2,(H,43,61)(H,44,62)(H,63,64,65)(H3,45,47,49,51,53,55)(H3,46,48,50,52,54,56)/b2-1+.
What are the key properties of 5-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfanyloxyperoxyphenyl]ethenyl]benzenesulfonic acid?
5-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfanyloxyperoxyphenyl]ethenyl]benzenesulfonic acid has a molecular weight of 1003.05 g/mol, XLogP of 2.79, 26 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfanyloxyperoxyphenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 59790483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).