5-[[4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-3-fluorophenyl]sulfonylamino]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-2-morpholin-4-ylbenzenesulfonamide

C61H87FN10O9S3 — CID 136784457

About 5-[[4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-3-fluorophenyl]sulfonylamino]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-2-morpholin-4-ylbenzenesulfonamide

5-[[4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-3-fluorophenyl]sulfonylamino]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-2-morpholin-4-ylbenzenesulfonamide (PubChem CID 136784457) has the molecular formula C61H87FN10O9S3 and a molecular weight of 1219.63 g/mol. Its IUPAC name is 5-[[4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-3-fluorophenyl]sulfonylamino]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-2-morpholin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 5-[[4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-3-fluorophenyl]sulfonylamino]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-2-morpholin-4-ylbenzenesulfonamide
• PubChem CID: 136784457
• Molecular Formula: C61H87FN10O9S3
• Molecular Weight: 1219.63 g/mol
• Exact Mass: 1218.58
• IUPAC Name: 5-[[4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-3-fluorophenyl]sulfonylamino]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-2-morpholin-4-ylbenzenesulfonamide
• SMILES: CCCCCCCCCCCCCCCCOc1cc(NS(=O)(=O)c2cc(NS(=O)(=O)c3ccc(/N=N/c4c(C(C)(C)C)[nH]n5nc(-c6ccc(NS(C)(=O)=O)cc6)nc45)c(F)c3)ccc2N2CCOCC2)c(O)cc1C(C)(C)CC(C)(C)C
• InChI: InChI=1S/C61H87FN10O9S3/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35-81-53-41-50(52(73)40-47(53)61(8,9)42-59(2,3)4)70-84(78,79)54-38-45(29-32-51(54)71-33-36-80-37-34-71)69-83(76,77)46-30-31-49(48(62)39-46)64-65-55-56(60(5,6)7)66-72-58(55)63-57(67-72)43-25-27-44(28-26-43)68-82(10,74)75/h25-32,38-41,66,68-70,73H,11-24,33-37,42H2,1-10H3/b65-64+
• InChIKey: FNYBKISVPSNPJA-DHEBNUGHSA-N
• XLogP: 14.67
• TPSA: 251.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.63
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-3-fluorophenyl]sulfonylamino]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-2-morpholin-4-ylbenzenesulfonamide?

The IUPAC name of 5-[[4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-3-fluorophenyl]sulfonylamino]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-2-morpholin-4-ylbenzenesulfonamide (CID 136784457) is 5-[[4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-3-fluorophenyl]sulfonylamino]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-2-morpholin-4-ylbenzenesulfonamide.

What is the SMILES notation for 5-[[4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-3-fluorophenyl]sulfonylamino]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-2-morpholin-4-ylbenzenesulfonamide?

The canonical SMILES for 5-[[4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-3-fluorophenyl]sulfonylamino]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-2-morpholin-4-ylbenzenesulfonamide is CCCCCCCCCCCCCCCCOc1cc(NS(=O)(=O)c2cc(NS(=O)(=O)c3ccc(/N=N/c4c(C(C)(C)C)[nH]n5nc(-c6ccc(NS(C)(=O)=O)cc6)nc45)c(F)c3)ccc2N2CCOCC2)c(O)cc1C(C)(C)CC(C)(C)C.

What is the InChIKey of 5-[[4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-3-fluorophenyl]sulfonylamino]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-2-morpholin-4-ylbenzenesulfonamide?

The InChIKey is FNYBKISVPSNPJA-DHEBNUGHSA-N. The full InChI is InChI=1S/C61H87FN10O9S3/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35-81-53-41-50(52(73)40-47(53)61(8,9)42-59(2,3)4)70-84(78,79)54-38-45(29-32-51(54)71-33-36-80-37-34-71)69-83(76,77)46-30-31-49(48(62)39-46)64-65-55-56(60(5,6)7)66-72-58(55)63-57(67-72)43-25-27-44(28-26-43)68-82(10,74)75/h25-32,38-41,66,68-70,73H,11-24,33-37,42H2,1-10H3/b65-64+.

What are the key properties of 5-[[4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-3-fluorophenyl]sulfonylamino]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-2-morpholin-4-ylbenzenesulfonamide?

5-[[4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-3-fluorophenyl]sulfonylamino]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-2-morpholin-4-ylbenzenesulfonamide has a molecular weight of 1219.63 g/mol, XLogP of 14.67, 30 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-3-fluorophenyl]sulfonylamino]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-2-morpholin-4-ylbenzenesulfonamide is sourced from PubChem (CID 136784457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).