N-[2-[[4-(4-hydroxyanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide

C17H27N7O5S — CID 22979218

About N-[2-[[4-(4-hydroxyanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide

N-[2-[[4-(4-hydroxyanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide (PubChem CID 22979218) has the molecular formula C17H27N7O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[2-[[4-(4-hydroxyanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[4-(4-hydroxyanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide
• PubChem CID: 22979218
• Molecular Formula: C17H27N7O5S
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.18
• IUPAC Name: N-[2-[[4-(4-hydroxyanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)NCCN(CCO)c1nc(NCCO)nc(Nc2ccc(O)cc2)n1
• InChI: InChI=1S/C17H27N7O5S/c1-2-30(28,29)19-7-9-24(10-12-26)17-22-15(18-8-11-25)21-16(23-17)20-13-3-5-14(27)6-4-13/h3-6,19,25-27H,2,7-12H2,1H3,(H2,18,20,21,22,23)
• InChIKey: ODXKFHPTBPYFGA-UHFFFAOYSA-N
• XLogP: -0.54
• TPSA: 172.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-hydroxyanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide?

The IUPAC name of N-[2-[[4-(4-hydroxyanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide (CID 22979218) is N-[2-[[4-(4-hydroxyanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide.

What is the SMILES notation for N-[2-[[4-(4-hydroxyanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide?

The canonical SMILES for N-[2-[[4-(4-hydroxyanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide is CCS(=O)(=O)NCCN(CCO)c1nc(NCCO)nc(Nc2ccc(O)cc2)n1.

What is the InChIKey of N-[2-[[4-(4-hydroxyanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide?

The InChIKey is ODXKFHPTBPYFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O5S/c1-2-30(28,29)19-7-9-24(10-12-26)17-22-15(18-8-11-25)21-16(23-17)20-13-3-5-14(27)6-4-13/h3-6,19,25-27H,2,7-12H2,1H3,(H2,18,20,21,22,23).

What are the key properties of N-[2-[[4-(4-hydroxyanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide?

N-[2-[[4-(4-hydroxyanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide has a molecular weight of 441.51 g/mol, XLogP of -0.54, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(4-hydroxyanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide is sourced from PubChem (CID 22979218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).