4-[[[4-ethoxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide

C18H20N6O4S — CID 67015939

IUPAC4-[[[4-ethoxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
SMILESCCOc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(O)cc2)n1
InChIInChI=1S/C18H20N6O4S/c1-2-28-18-23-16(20-11-12-3-9-15(10-4-12)29(19,26)27)22-17(24-18)21-13-5-7-14(25)8-6-13/h3-10,25H,2,11H2,1H3,(H2,19,26,27)(H2,20,21,22,23,24)
InChIKeyMUCLLLFTKZLFEE-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.98
Rot. Bonds8

About 4-[[[4-ethoxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide

4-[[[4-ethoxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 67015939) has the molecular formula C18H20N6O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is 4-[[[4-ethoxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[4-ethoxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
PubChem CID67015939
Molecular FormulaC18H20N6O4S
Molecular Weight416.46 g/mol
Exact Mass416.13
IUPAC Name4-[[[4-ethoxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
SMILESCCOc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(O)cc2)n1
InChIInChI=1S/C18H20N6O4S/c1-2-28-18-23-16(20-11-12-3-9-15(10-4-12)29(19,26)27)22-17(24-18)21-13-5-7-14(25)8-6-13/h3-10,25H,2,11H2,1H3,(H2,19,26,27)(H2,20,21,22,23,24)
InChIKeyMUCLLLFTKZLFEE-UHFFFAOYSA-N
XLogP1.98
TPSA152.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-ethoxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[4-ethoxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide (CID 67015939) is 4-[[[4-ethoxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[4-ethoxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[4-ethoxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide is CCOc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(O)cc2)n1.
What is the InChIKey of 4-[[[4-ethoxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide?
The InChIKey is MUCLLLFTKZLFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4S/c1-2-28-18-23-16(20-11-12-3-9-15(10-4-12)29(19,26)27)22-17(24-18)21-13-5-7-14(25)8-6-13/h3-10,25H,2,11H2,1H3,(H2,19,26,27)(H2,20,21,22,23,24).
What are the key properties of 4-[[[4-ethoxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide?
4-[[[4-ethoxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 416.46 g/mol, XLogP of 1.98, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-ethoxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 67015939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).