3-amino-5-[[4-[2-(2-ethenoxysulfinylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxybenzenesulfonic acid

C15H19FN6O7S2 — CID 18343793

IUPAC3-amino-5-[[4-[2-(2-ethenoxysulfinylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxybenzenesulfonic acid
SMILESC=COS(=O)CCOCCNc1nc(F)nc(Nc2cc(S(=O)(=O)O)cc(N)c2O)n1
InChIInChI=1S/C15H19FN6O7S2/c1-2-29-30(24)6-5-28-4-3-18-14-20-13(16)21-15(22-14)19-11-8-9(31(25,26)27)7-10(17)12(11)23/h2,7-8,23H,1,3-6,17H2,(H,25,26,27)(H2,18,19,20,21,22)
InChIKeyJYGJLNQDDJAODU-UHFFFAOYSA-N
MW478.48 g/mol
LogP0.54
Rot. Bonds12

About 3-amino-5-[[4-[2-(2-ethenoxysulfinylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxybenzenesulfonic acid

3-amino-5-[[4-[2-(2-ethenoxysulfinylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxybenzenesulfonic acid (PubChem CID 18343793) has the molecular formula C15H19FN6O7S2 and a molecular weight of 478.48 g/mol. Its IUPAC name is 3-amino-5-[[4-[2-(2-ethenoxysulfinylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-amino-5-[[4-[2-(2-ethenoxysulfinylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxybenzenesulfonic acid
PubChem CID18343793
Molecular FormulaC15H19FN6O7S2
Molecular Weight478.48 g/mol
Exact Mass478.07
IUPAC Name3-amino-5-[[4-[2-(2-ethenoxysulfinylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxybenzenesulfonic acid
SMILESC=COS(=O)CCOCCNc1nc(F)nc(Nc2cc(S(=O)(=O)O)cc(N)c2O)n1
InChIInChI=1S/C15H19FN6O7S2/c1-2-29-30(24)6-5-28-4-3-18-14-20-13(16)21-15(22-14)19-11-8-9(31(25,26)27)7-10(17)12(11)23/h2,7-8,23H,1,3-6,17H2,(H,25,26,27)(H2,18,19,20,21,22)
InChIKeyJYGJLNQDDJAODU-UHFFFAOYSA-N
XLogP0.54
TPSA198.88 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-amino-5-[[4-[2-(2-ethenoxysulfinylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxybenzenesulfonic 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 3-amino-5-[[4-[2-(2-ethenoxysulfinylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxybenzenesulfonic acid?
The IUPAC name of 3-amino-5-[[4-[2-(2-ethenoxysulfinylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxybenzenesulfonic acid (CID 18343793) is 3-amino-5-[[4-[2-(2-ethenoxysulfinylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-amino-5-[[4-[2-(2-ethenoxysulfinylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-amino-5-[[4-[2-(2-ethenoxysulfinylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxybenzenesulfonic acid is C=COS(=O)CCOCCNc1nc(F)nc(Nc2cc(S(=O)(=O)O)cc(N)c2O)n1.
What is the InChIKey of 3-amino-5-[[4-[2-(2-ethenoxysulfinylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxybenzenesulfonic acid?
The InChIKey is JYGJLNQDDJAODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN6O7S2/c1-2-29-30(24)6-5-28-4-3-18-14-20-13(16)21-15(22-14)19-11-8-9(31(25,26)27)7-10(17)12(11)23/h2,7-8,23H,1,3-6,17H2,(H,25,26,27)(H2,18,19,20,21,22).
What are the key properties of 3-amino-5-[[4-[2-(2-ethenoxysulfinylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxybenzenesulfonic acid?
3-amino-5-[[4-[2-(2-ethenoxysulfinylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxybenzenesulfonic acid has a molecular weight of 478.48 g/mol, XLogP of 0.54, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[[4-[2-(2-ethenoxysulfinylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 18343793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).