4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid

C32H32ClN11O9S4 — CID 59847301

IUPAC4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(NCCS(=O)(=O)C=C)c(/N=N/c2cc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)C=C)cc4)n3)ccc2S(=O)(=O)O)c(C)c1C#N
InChIInChI=1S/C32H32ClN11O9S4/c1-5-54(45,46)16-14-35-28-24(19-34)20(4)27(29(39-28)36-15-17-55(47,48)6-2)44-43-25-18-22(10-13-26(25)57(51,52)53)38-32-41-30(33)40-31(42-32)37-21-8-11-23(12-9-21)56(49,50)7-3/h5-13,18H,1-3,14-17H2,4H3,(H2,35,36,39)(H,51,52,53)(H2,37,38,40,41,42)/b44-43+
InChIKeyQBZAHWITCJXENR-VGFSZAGXSA-N
MW878.40 g/mol
LogP5.11
Rot. Bonds19

About 4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid

4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid (PubChem CID 59847301) has the molecular formula C32H32ClN11O9S4 and a molecular weight of 878.40 g/mol. Its IUPAC name is 4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid
PubChem CID59847301
Molecular FormulaC32H32ClN11O9S4
Molecular Weight878.40 g/mol
Exact Mass877.10
IUPAC Name4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(NCCS(=O)(=O)C=C)c(/N=N/c2cc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)C=C)cc4)n3)ccc2S(=O)(=O)O)c(C)c1C#N
InChIInChI=1S/C32H32ClN11O9S4/c1-5-54(45,46)16-14-35-28-24(19-34)20(4)27(29(39-28)36-15-17-55(47,48)6-2)44-43-25-18-22(10-13-26(25)57(51,52)53)38-32-41-30(33)40-31(42-32)37-21-8-11-23(12-9-21)56(49,50)7-3/h5-13,18H,1-3,14-17H2,4H3,(H2,35,36,39)(H,51,52,53)(H2,37,38,40,41,42)/b44-43+
InChIKeyQBZAHWITCJXENR-VGFSZAGXSA-N
XLogP5.11
TPSA304.98 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.40
LogP ≤ 55.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid (CID 59847301) is 4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid is C=CS(=O)(=O)CCNc1nc(NCCS(=O)(=O)C=C)c(/N=N/c2cc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)C=C)cc4)n3)ccc2S(=O)(=O)O)c(C)c1C#N.
What is the InChIKey of 4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid?
The InChIKey is QBZAHWITCJXENR-VGFSZAGXSA-N. The full InChI is InChI=1S/C32H32ClN11O9S4/c1-5-54(45,46)16-14-35-28-24(19-34)20(4)27(29(39-28)36-15-17-55(47,48)6-2)44-43-25-18-22(10-13-26(25)57(51,52)53)38-32-41-30(33)40-31(42-32)37-21-8-11-23(12-9-21)56(49,50)7-3/h5-13,18H,1-3,14-17H2,4H3,(H2,35,36,39)(H,51,52,53)(H2,37,38,40,41,42)/b44-43+.
What are the key properties of 4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid?
4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid has a molecular weight of 878.40 g/mol, XLogP of 5.11, 19 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 59847301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).