N-[3-(2,4-dimethylphenoxy)propyl]-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide

C30H32N6O5S — CID 18339555

About N-[3-(2,4-dimethylphenoxy)propyl]-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide

N-[3-(2,4-dimethylphenoxy)propyl]-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide (PubChem CID 18339555) has the molecular formula C30H32N6O5S and a molecular weight of 588.69 g/mol. Its IUPAC name is N-[3-(2,4-dimethylphenoxy)propyl]-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide.

Molecular Properties

• Compound Name: N-[3-(2,4-dimethylphenoxy)propyl]-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide
• PubChem CID: 18339555
• Molecular Formula: C30H32N6O5S
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.22
• IUPAC Name: N-[3-(2,4-dimethylphenoxy)propyl]-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide
• SMILES: Cc1ccc(OCCCNC(=O)c2ccc(Oc3c(C)[nH]n4nc(-c5ccc(NS(C)(=O)=O)cc5)nc34)cc2)c(C)c1
• InChI: InChI=1S/C30H32N6O5S/c1-19-6-15-26(20(2)18-19)40-17-5-16-31-30(37)23-9-13-25(14-10-23)41-27-21(3)33-36-29(27)32-28(34-36)22-7-11-24(12-8-22)35-42(4,38)39/h6-15,18,33,35H,5,16-17H2,1-4H3,(H,31,37)
• InChIKey: FMEBLFIXCCNUIY-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 139.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dimethylphenoxy)propyl]-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide?

The IUPAC name of N-[3-(2,4-dimethylphenoxy)propyl]-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide (CID 18339555) is N-[3-(2,4-dimethylphenoxy)propyl]-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide.

What is the SMILES notation for N-[3-(2,4-dimethylphenoxy)propyl]-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide?

The canonical SMILES for N-[3-(2,4-dimethylphenoxy)propyl]-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide is Cc1ccc(OCCCNC(=O)c2ccc(Oc3c(C)[nH]n4nc(-c5ccc(NS(C)(=O)=O)cc5)nc34)cc2)c(C)c1.

What is the InChIKey of N-[3-(2,4-dimethylphenoxy)propyl]-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide?

The InChIKey is FMEBLFIXCCNUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O5S/c1-19-6-15-26(20(2)18-19)40-17-5-16-31-30(37)23-9-13-25(14-10-23)41-27-21(3)33-36-29(27)32-28(34-36)22-7-11-24(12-8-22)35-42(4,38)39/h6-15,18,33,35H,5,16-17H2,1-4H3,(H,31,37).

What are the key properties of N-[3-(2,4-dimethylphenoxy)propyl]-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide?

N-[3-(2,4-dimethylphenoxy)propyl]-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide has a molecular weight of 588.69 g/mol, XLogP of 5.01, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,4-dimethylphenoxy)propyl]-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide is sourced from PubChem (CID 18339555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).