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

C27H31N7O5S — CID 51037802

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

N-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzenesulfonamide (PubChem CID 51037802) has the molecular formula C27H31N7O5S and a molecular weight of 565.66 g/mol. Its IUPAC name is N-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzenesulfonamide
• PubChem CID: 51037802
• Molecular Formula: C27H31N7O5S
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.21
• IUPAC Name: N-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzenesulfonamide
• SMILES: O=S(=O)(NCCOCCOCCNc1nc(Nc2ccccc2)nc(Nc2ccc(O)cc2)n1)c1ccccc1
• InChI: InChI=1S/C27H31N7O5S/c35-23-13-11-22(12-14-23)31-27-33-25(32-26(34-27)30-21-7-3-1-4-8-21)28-15-17-38-19-20-39-18-16-29-40(36,37)24-9-5-2-6-10-24/h1-14,29,35H,15-20H2,(H3,28,30,31,32,33,34)
• InChIKey: HCGITOOFVWOAQF-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 159.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzenesulfonamide (CID 51037802) is N-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzenesulfonamide.

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

The canonical SMILES for N-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzenesulfonamide is O=S(=O)(NCCOCCOCCNc1nc(Nc2ccccc2)nc(Nc2ccc(O)cc2)n1)c1ccccc1.

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

The InChIKey is HCGITOOFVWOAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O5S/c35-23-13-11-22(12-14-23)31-27-33-25(32-26(34-27)30-21-7-3-1-4-8-21)28-15-17-38-19-20-39-18-16-29-40(36,37)24-9-5-2-6-10-24/h1-14,29,35H,15-20H2,(H3,28,30,31,32,33,34).

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

N-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzenesulfonamide has a molecular weight of 565.66 g/mol, XLogP of 3.49, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 51037802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).