5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid

C32H28N8O9S3 — CID 59854344

IUPAC5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCc1nc(Nc2ccc(/C=C/c3ccc(-n4nc5cc(S(=O)O)c6ccccc6c5n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N2CCOCC2)n1
InChIInChI=1S/C32H28N8O9S3/c1-19-33-31(36-32(34-19)39-12-14-49-15-13-39)35-22-10-8-20(28(16-22)51(43,44)45)6-7-21-9-11-23(17-29(21)52(46,47)48)40-37-26-18-27(50(41)42)24-4-2-3-5-25(24)30(26)38-40/h2-11,16-18H,12-15H2,1H3,(H,41,42)(H,43,44,45)(H,46,47,48)(H,33,34,35,36)/b7-6+
InChIKeyOUMJOYQYXDDRDR-VOTSOKGWSA-N
MW764.82 g/mol
LogP3.89
Rot. Bonds9

About 5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 59854344) has the molecular formula C32H28N8O9S3 and a molecular weight of 764.82 g/mol. Its IUPAC name is 5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID59854344
Molecular FormulaC32H28N8O9S3
Molecular Weight764.82 g/mol
Exact Mass764.11
IUPAC Name5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCc1nc(Nc2ccc(/C=C/c3ccc(-n4nc5cc(S(=O)O)c6ccccc6c5n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N2CCOCC2)n1
InChIInChI=1S/C32H28N8O9S3/c1-19-33-31(36-32(34-19)39-12-14-49-15-13-39)35-22-10-8-20(28(16-22)51(43,44)45)6-7-21-9-11-23(17-29(21)52(46,47)48)40-37-26-18-27(50(41)42)24-4-2-3-5-25(24)30(26)38-40/h2-11,16-18H,12-15H2,1H3,(H,41,42)(H,43,44,45)(H,46,47,48)(H,33,34,35,36)/b7-6+
InChIKeyOUMJOYQYXDDRDR-VOTSOKGWSA-N
XLogP3.89
TPSA239.92 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.82
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 59854344) is 5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid is Cc1nc(Nc2ccc(/C=C/c3ccc(-n4nc5cc(S(=O)O)c6ccccc6c5n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N2CCOCC2)n1.
What is the InChIKey of 5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is OUMJOYQYXDDRDR-VOTSOKGWSA-N. The full InChI is InChI=1S/C32H28N8O9S3/c1-19-33-31(36-32(34-19)39-12-14-49-15-13-39)35-22-10-8-20(28(16-22)51(43,44)45)6-7-21-9-11-23(17-29(21)52(46,47)48)40-37-26-18-27(50(41)42)24-4-2-3-5-25(24)30(26)38-40/h2-11,16-18H,12-15H2,1H3,(H,41,42)(H,43,44,45)(H,46,47,48)(H,33,34,35,36)/b7-6+.
What are the key properties of 5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 764.82 g/mol, XLogP of 3.89, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 59854344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).