2-[4-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-3,4-diethylhexan-3-yl]dodecanamide

C37H61ClN6O4S — CID 20600184

About 2-[4-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-3,4-diethylhexan-3-yl]dodecanamide

2-[4-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-3,4-diethylhexan-3-yl]dodecanamide (PubChem CID 20600184) has the molecular formula C37H61ClN6O4S and a molecular weight of 721.45 g/mol. Its IUPAC name is 2-[4-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-3,4-diethylhexan-3-yl]dodecanamide.

Molecular Properties

• Compound Name: 2-[4-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-3,4-diethylhexan-3-yl]dodecanamide
• PubChem CID: 20600184
• Molecular Formula: C37H61ClN6O4S
• Molecular Weight: 721.45 g/mol
• Exact Mass: 720.42
• IUPAC Name: 2-[4-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-3,4-diethylhexan-3-yl]dodecanamide
• SMILES: CCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)NC(CC)(CC)C(CC)(CC)c1nnc2c(Cl)c(C)[nH]n12
• InChI: InChI=1S/C37H61ClN6O4S/c1-8-14-16-17-18-19-20-21-22-31(48-30-25-23-29(24-26-30)43-49(46,47)27-15-9-2)34(45)39-37(12-5,13-6)36(10-3,11-4)35-41-40-33-32(38)28(7)42-44(33)35/h23-26,31,42-43H,8-22,27H2,1-7H3,(H,39,45)
• InChIKey: JKOUOFURLYKOKR-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.45
LogP ≤ 5	9.27
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 2-[4-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-3,4-diethylhexan-3-yl]dodecanamide?

The IUPAC name of 2-[4-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-3,4-diethylhexan-3-yl]dodecanamide (CID 20600184) is 2-[4-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-3,4-diethylhexan-3-yl]dodecanamide.

What is the SMILES notation for 2-[4-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-3,4-diethylhexan-3-yl]dodecanamide?

The canonical SMILES for 2-[4-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-3,4-diethylhexan-3-yl]dodecanamide is CCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)NC(CC)(CC)C(CC)(CC)c1nnc2c(Cl)c(C)[nH]n12.

What is the InChIKey of 2-[4-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-3,4-diethylhexan-3-yl]dodecanamide?

The InChIKey is JKOUOFURLYKOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H61ClN6O4S/c1-8-14-16-17-18-19-20-21-22-31(48-30-25-23-29(24-26-30)43-49(46,47)27-15-9-2)34(45)39-37(12-5,13-6)36(10-3,11-4)35-41-40-33-32(38)28(7)42-44(33)35/h23-26,31,42-43H,8-22,27H2,1-7H3,(H,39,45).

What are the key properties of 2-[4-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-3,4-diethylhexan-3-yl]dodecanamide?

2-[4-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-3,4-diethylhexan-3-yl]dodecanamide has a molecular weight of 721.45 g/mol, XLogP of 9.27, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-3,4-diethylhexan-3-yl]dodecanamide is sourced from PubChem (CID 20600184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).