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

C19H31N7O6S — CID 22979220

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

N-[2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide (PubChem CID 22979220) has the molecular formula C19H31N7O6S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide
• PubChem CID: 22979220
• Molecular Formula: C19H31N7O6S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.21
• IUPAC Name: N-[2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)NCCN(CCO)c1nc(Nc2ccc(O)cc2)nc(N(CCO)CCO)n1
• InChI: InChI=1S/C19H31N7O6S/c1-2-33(31,32)20-7-8-25(9-12-27)18-22-17(21-15-3-5-16(30)6-4-15)23-19(24-18)26(10-13-28)11-14-29/h3-6,20,27-30H,2,7-14H2,1H3,(H,21,22,23,24)
• InChIKey: RURCOPBJCKMVNV-UHFFFAOYSA-N
• XLogP: -1.15
• TPSA: 184.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide (CID 22979220) is N-[2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide.

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

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

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

The InChIKey is RURCOPBJCKMVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O6S/c1-2-33(31,32)20-7-8-25(9-12-27)18-22-17(21-15-3-5-16(30)6-4-15)23-19(24-18)26(10-13-28)11-14-29/h3-6,20,27-30H,2,7-14H2,1H3,(H,21,22,23,24).

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

N-[2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide has a molecular weight of 485.57 g/mol, XLogP of -1.15, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide is sourced from PubChem (CID 22979220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).