4-[[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]oxy]benzenesulfonic acid

C11H14N6O4S — CID 59787556

IUPAC4-[[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]oxy]benzenesulfonic acid
SMILESNCCNc1nc(N)nc(Oc2ccc(S(=O)(=O)O)cc2)n1
InChIInChI=1S/C11H14N6O4S/c12-5-6-14-10-15-9(13)16-11(17-10)21-7-1-3-8(4-2-7)22(18,19)20/h1-4H,5-6,12H2,(H,18,19,20)(H3,13,14,15,16,17)
InChIKeyBKSFAQRNQYVYPP-UHFFFAOYSA-N
MW326.34 g/mol
LogP-0.14
Rot. Bonds6

About 4-[[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]oxy]benzenesulfonic acid

4-[[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]oxy]benzenesulfonic acid (PubChem CID 59787556) has the molecular formula C11H14N6O4S and a molecular weight of 326.34 g/mol. Its IUPAC name is 4-[[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]oxy]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]oxy]benzenesulfonic acid
PubChem CID59787556
Molecular FormulaC11H14N6O4S
Molecular Weight326.34 g/mol
Exact Mass326.08
IUPAC Name4-[[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]oxy]benzenesulfonic acid
SMILESNCCNc1nc(N)nc(Oc2ccc(S(=O)(=O)O)cc2)n1
InChIInChI=1S/C11H14N6O4S/c12-5-6-14-10-15-9(13)16-11(17-10)21-7-1-3-8(4-2-7)22(18,19)20/h1-4H,5-6,12H2,(H,18,19,20)(H3,13,14,15,16,17)
InChIKeyBKSFAQRNQYVYPP-UHFFFAOYSA-N
XLogP-0.14
TPSA166.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]oxy]benzenesulfonic acid?
The IUPAC name of 4-[[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]oxy]benzenesulfonic acid (CID 59787556) is 4-[[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]oxy]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]oxy]benzenesulfonic acid?
The canonical SMILES for 4-[[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]oxy]benzenesulfonic acid is NCCNc1nc(N)nc(Oc2ccc(S(=O)(=O)O)cc2)n1.
What is the InChIKey of 4-[[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]oxy]benzenesulfonic acid?
The InChIKey is BKSFAQRNQYVYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O4S/c12-5-6-14-10-15-9(13)16-11(17-10)21-7-1-3-8(4-2-7)22(18,19)20/h1-4H,5-6,12H2,(H,18,19,20)(H3,13,14,15,16,17).
What are the key properties of 4-[[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]oxy]benzenesulfonic acid?
4-[[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]oxy]benzenesulfonic acid has a molecular weight of 326.34 g/mol, XLogP of -0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]oxy]benzenesulfonic acid is sourced from PubChem (CID 59787556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).