2-[(E)-2-[4-[[4-anilino-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-benzyl-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid

C44H46F2N12O8S2 — CID 158687790

IUPAC2-[(E)-2-[4-[[4-anilino-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-benzyl-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid
SMILESCC(F)C(=O)NCCNc1nc(Cc2ccccc2)nc(Cc2ccc(/C=C/c3ccc(Nc4nc(NCCNC(=O)C(C)F)nc(Nc5ccccc5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1
InChIInChI=1S/C44H46F2N12O8S2/c1-27(45)39(59)47-19-21-49-41-54-37(24-29-9-5-3-6-10-29)53-38(55-41)25-30-13-14-31(35(23-30)67(61,62)63)15-16-32-17-18-34(26-36(32)68(64,65)66)52-44-57-42(50-22-20-48-40(60)28(2)46)56-43(58-44)51-33-11-7-4-8-12-33/h3-18,23,26-28H,19-22,24-25H2,1-2H3,(H,47,59)(H,48,60)(H,61,62,63)(H,64,65,66)(H,49,53,54,55)(H3,50,51,52,56,57,58)/b16-15+
InChIKeyLFYTXAHFUXDZLM-FOCLMDBBSA-N
MW973.06 g/mol
LogP5.16
Rot. Bonds22

About 2-[(E)-2-[4-[[4-anilino-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-benzyl-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid

2-[(E)-2-[4-[[4-anilino-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-benzyl-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid (PubChem CID 158687790) has the molecular formula C44H46F2N12O8S2 and a molecular weight of 973.06 g/mol. Its IUPAC name is 2-[(E)-2-[4-[[4-anilino-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-benzyl-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-2-[4-[[4-anilino-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-benzyl-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid
PubChem CID158687790
Molecular FormulaC44H46F2N12O8S2
Molecular Weight973.06 g/mol
Exact Mass972.30
IUPAC Name2-[(E)-2-[4-[[4-anilino-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-benzyl-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid
SMILESCC(F)C(=O)NCCNc1nc(Cc2ccccc2)nc(Cc2ccc(/C=C/c3ccc(Nc4nc(NCCNC(=O)C(C)F)nc(Nc5ccccc5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1
InChIInChI=1S/C44H46F2N12O8S2/c1-27(45)39(59)47-19-21-49-41-54-37(24-29-9-5-3-6-10-29)53-38(55-41)25-30-13-14-31(35(23-30)67(61,62)63)15-16-32-17-18-34(26-36(32)68(64,65)66)52-44-57-42(50-22-20-48-40(60)28(2)46)56-43(58-44)51-33-11-7-4-8-12-33/h3-18,23,26-28H,19-22,24-25H2,1-2H3,(H,47,59)(H,48,60)(H,61,62,63)(H,64,65,66)(H,49,53,54,55)(H3,50,51,52,56,57,58)/b16-15+
InChIKeyLFYTXAHFUXDZLM-FOCLMDBBSA-N
XLogP5.16
TPSA292.40 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500973.06
LogP ≤ 55.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-[4-[[4-anilino-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-benzyl-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[[4-anilino-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-benzyl-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid?
The IUPAC name of 2-[(E)-2-[4-[[4-anilino-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-benzyl-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid (CID 158687790) is 2-[(E)-2-[4-[[4-anilino-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-benzyl-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-2-[4-[[4-anilino-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-benzyl-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-2-[4-[[4-anilino-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-benzyl-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid is CC(F)C(=O)NCCNc1nc(Cc2ccccc2)nc(Cc2ccc(/C=C/c3ccc(Nc4nc(NCCNC(=O)C(C)F)nc(Nc5ccccc5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.
What is the InChIKey of 2-[(E)-2-[4-[[4-anilino-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-benzyl-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid?
The InChIKey is LFYTXAHFUXDZLM-FOCLMDBBSA-N. The full InChI is InChI=1S/C44H46F2N12O8S2/c1-27(45)39(59)47-19-21-49-41-54-37(24-29-9-5-3-6-10-29)53-38(55-41)25-30-13-14-31(35(23-30)67(61,62)63)15-16-32-17-18-34(26-36(32)68(64,65)66)52-44-57-42(50-22-20-48-40(60)28(2)46)56-43(58-44)51-33-11-7-4-8-12-33/h3-18,23,26-28H,19-22,24-25H2,1-2H3,(H,47,59)(H,48,60)(H,61,62,63)(H,64,65,66)(H,49,53,54,55)(H3,50,51,52,56,57,58)/b16-15+.
What are the key properties of 2-[(E)-2-[4-[[4-anilino-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-benzyl-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid?
2-[(E)-2-[4-[[4-anilino-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-benzyl-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid has a molecular weight of 973.06 g/mol, XLogP of 5.16, 22 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-[[4-anilino-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-benzyl-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 158687790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).