2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]octanamide

C42H63ClN6O6S — CID 100952270

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]octanamide
SMILESCCCCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(OCCOCC)c(S(=O)(=O)NCC(C)c2nc3c(Cl)c(C)[nH]n3n2)c1
InChIInChI=1S/C42H63ClN6O6S/c1-11-15-16-17-18-35(55-33-21-19-30(41(7,8)12-2)25-32(33)42(9,10)13-3)40(50)45-31-20-22-34(54-24-23-53-14-4)36(26-31)56(51,52)44-27-28(5)38-46-39-37(43)29(6)47-49(39)48-38/h19-22,25-26,28,35,44,47H,11-18,23-24,27H2,1-10H3,(H,45,50)
InChIKeyVJXHSSCLVCTXDO-UHFFFAOYSA-N
MW815.52 g/mol
LogP9.25
Rot. Bonds23

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]octanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]octanamide (PubChem CID 100952270) has the molecular formula C42H63ClN6O6S and a molecular weight of 815.52 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]octanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]octanamide
PubChem CID100952270
Molecular FormulaC42H63ClN6O6S
Molecular Weight815.52 g/mol
Exact Mass814.42
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]octanamide
SMILESCCCCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(OCCOCC)c(S(=O)(=O)NCC(C)c2nc3c(Cl)c(C)[nH]n3n2)c1
InChIInChI=1S/C42H63ClN6O6S/c1-11-15-16-17-18-35(55-33-21-19-30(41(7,8)12-2)25-32(33)42(9,10)13-3)40(50)45-31-20-22-34(54-24-23-53-14-4)36(26-31)56(51,52)44-27-28(5)38-46-39-37(43)29(6)47-49(39)48-38/h19-22,25-26,28,35,44,47H,11-18,23-24,27H2,1-10H3,(H,45,50)
InChIKeyVJXHSSCLVCTXDO-UHFFFAOYSA-N
XLogP9.25
TPSA148.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.52
LogP ≤ 59.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]octanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]octanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]octanamide (CID 100952270) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]octanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]octanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]octanamide is CCCCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(OCCOCC)c(S(=O)(=O)NCC(C)c2nc3c(Cl)c(C)[nH]n3n2)c1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]octanamide?
The InChIKey is VJXHSSCLVCTXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63ClN6O6S/c1-11-15-16-17-18-35(55-33-21-19-30(41(7,8)12-2)25-32(33)42(9,10)13-3)40(50)45-31-20-22-34(54-24-23-53-14-4)36(26-31)56(51,52)44-27-28(5)38-46-39-37(43)29(6)47-49(39)48-38/h19-22,25-26,28,35,44,47H,11-18,23-24,27H2,1-10H3,(H,45,50).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]octanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]octanamide has a molecular weight of 815.52 g/mol, XLogP of 9.25, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]octanamide is sourced from PubChem (CID 100952270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).