N-[3-(6-cyclohexyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide

C33H44N6O4S — CID 18731309

About N-[3-(6-cyclohexyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide

N-[3-(6-cyclohexyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide (PubChem CID 18731309) has the molecular formula C33H44N6O4S and a molecular weight of 620.82 g/mol. Its IUPAC name is N-[3-(6-cyclohexyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide.

Molecular Properties

• Compound Name: N-[3-(6-cyclohexyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide
• PubChem CID: 18731309
• Molecular Formula: C33H44N6O4S
• Molecular Weight: 620.82 g/mol
• Exact Mass: 620.31
• IUPAC Name: N-[3-(6-cyclohexyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide
• SMILES: CCCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1cc(NS(C)(=O)=O)cc(-c2nc3cc(C4CCCCC4)[nH]n3n2)c1
• InChI: InChI=1S/C33H44N6O4S/c1-5-6-7-11-14-30(43-29-16-15-22(2)17-23(29)3)33(40)34-26-18-25(19-27(20-26)38-44(4,41)42)32-35-31-21-28(36-39(31)37-32)24-12-9-8-10-13-24/h15-21,24,30,36,38H,5-14H2,1-4H3,(H,34,40)
• InChIKey: MPRBSOXQQSYJPT-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.82
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-cyclohexyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide?

The IUPAC name of N-[3-(6-cyclohexyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide (CID 18731309) is N-[3-(6-cyclohexyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide.

What is the SMILES notation for N-[3-(6-cyclohexyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide?

The canonical SMILES for N-[3-(6-cyclohexyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide is CCCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1cc(NS(C)(=O)=O)cc(-c2nc3cc(C4CCCCC4)[nH]n3n2)c1.

What is the InChIKey of N-[3-(6-cyclohexyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide?

The InChIKey is MPRBSOXQQSYJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O4S/c1-5-6-7-11-14-30(43-29-16-15-22(2)17-23(29)3)33(40)34-26-18-25(19-27(20-26)38-44(4,41)42)32-35-31-21-28(36-39(31)37-32)24-12-9-8-10-13-24/h15-21,24,30,36,38H,5-14H2,1-4H3,(H,34,40).

What are the key properties of N-[3-(6-cyclohexyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide?

N-[3-(6-cyclohexyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide has a molecular weight of 620.82 g/mol, XLogP of 7.12, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-cyclohexyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide is sourced from PubChem (CID 18731309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).