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

C12H25N7O6S — CID 21353399

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

N-[2-[[4-(hydroperoxymethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide (PubChem CID 21353399) has the molecular formula C12H25N7O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[2-[[4-(hydroperoxymethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[4-(hydroperoxymethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide
• PubChem CID: 21353399
• Molecular Formula: C12H25N7O6S
• Molecular Weight: 395.44 g/mol
• Exact Mass: 395.16
• IUPAC Name: N-[2-[[4-(hydroperoxymethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)NCCN(CCO)c1nc(NCCO)nc(NCOO)n1
• InChI: InChI=1S/C12H25N7O6S/c1-2-26(23,24)15-3-5-19(6-8-21)12-17-10(13-4-7-20)16-11(18-12)14-9-25-22/h15,20-22H,2-9H2,1H3,(H2,13,14,16,17,18)
• InChIKey: AVCBJRKMIADYQF-UHFFFAOYSA-N
• XLogP: -2.13
• TPSA: 182.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	395.44
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[[4-(hydroperoxymethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide (CID 21353399) is N-[2-[[4-(hydroperoxymethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide.

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

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

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

The InChIKey is AVCBJRKMIADYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N7O6S/c1-2-26(23,24)15-3-5-19(6-8-21)12-17-10(13-4-7-20)16-11(18-12)14-9-25-22/h15,20-22H,2-9H2,1H3,(H2,13,14,16,17,18).

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

N-[2-[[4-(hydroperoxymethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide has a molecular weight of 395.44 g/mol, XLogP of -2.13, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(hydroperoxymethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide is sourced from PubChem (CID 21353399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).