N-[3-[7-bromo-6-(2,6-dimethoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide

C40H52BrN5O6S — CID 101147438

IUPACN-[3-[7-bromo-6-(2,6-dimethoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
SMILESCCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)(=O)Nc1cccc(-c2nc3c(Br)c(Oc4c(OC)cccc4OC)nn3[nH]2)c1
InChIInChI=1S/C40H52BrN5O6S/c1-9-10-11-12-13-14-23-51-30-22-21-28(40(5,6)26-39(2,3)4)25-33(30)53(47,48)45-29-18-15-17-27(24-29)36-42-37-34(41)38(44-46(37)43-36)52-35-31(49-7)19-16-20-32(35)50-8/h15-22,24-25,45H,9-14,23,26H2,1-8H3,(H,42,43)
InChIKeyUYMVHVUWJSWHFX-UHFFFAOYSA-N
MW810.86 g/mol
LogP10.55
Rot. Bonds18

About N-[3-[7-bromo-6-(2,6-dimethoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide

N-[3-[7-bromo-6-(2,6-dimethoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide (PubChem CID 101147438) has the molecular formula C40H52BrN5O6S and a molecular weight of 810.86 g/mol. Its IUPAC name is N-[3-[7-bromo-6-(2,6-dimethoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[7-bromo-6-(2,6-dimethoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
PubChem CID101147438
Molecular FormulaC40H52BrN5O6S
Molecular Weight810.86 g/mol
Exact Mass809.28
IUPAC NameN-[3-[7-bromo-6-(2,6-dimethoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
SMILESCCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)(=O)Nc1cccc(-c2nc3c(Br)c(Oc4c(OC)cccc4OC)nn3[nH]2)c1
InChIInChI=1S/C40H52BrN5O6S/c1-9-10-11-12-13-14-23-51-30-22-21-28(40(5,6)26-39(2,3)4)25-33(30)53(47,48)45-29-18-15-17-27(24-29)36-42-37-34(41)38(44-46(37)43-36)52-35-31(49-7)19-16-20-32(35)50-8/h15-22,24-25,45H,9-14,23,26H2,1-8H3,(H,42,43)
InChIKeyUYMVHVUWJSWHFX-UHFFFAOYSA-N
XLogP10.55
TPSA129.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.86
LogP ≤ 510.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[7-bromo-6-(2,6-dimethoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide with MolForge

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Related Compounds

2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 19993441
5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide
CID 54011921
sodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate
CID 23680989
N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 22889977
2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 20589144
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-chloro-3-tetradecoxybenzamide
CID 58819573
5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide
CID 54107930
2-methoxy-5-methyl-N-[3-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]benzenesulfonamide
CID 122284192
N-[3-(6-ethoxypyridazin-3-yl)phenyl]-2,5-dimethoxybenzenesulfonamide
CID 7553670
5-bromo-2-ethoxy-N-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]benzenesulfonamide
CID 121024258
2-[3-butoxy-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole
CID 135185378
N-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 122283297

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-bromo-6-(2,6-dimethoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
The IUPAC name of N-[3-[7-bromo-6-(2,6-dimethoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide (CID 101147438) is N-[3-[7-bromo-6-(2,6-dimethoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[3-[7-bromo-6-(2,6-dimethoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[3-[7-bromo-6-(2,6-dimethoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide is CCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)(=O)Nc1cccc(-c2nc3c(Br)c(Oc4c(OC)cccc4OC)nn3[nH]2)c1.
What is the InChIKey of N-[3-[7-bromo-6-(2,6-dimethoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
The InChIKey is UYMVHVUWJSWHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52BrN5O6S/c1-9-10-11-12-13-14-23-51-30-22-21-28(40(5,6)26-39(2,3)4)25-33(30)53(47,48)45-29-18-15-17-27(24-29)36-42-37-34(41)38(44-46(37)43-36)52-35-31(49-7)19-16-20-32(35)50-8/h15-22,24-25,45H,9-14,23,26H2,1-8H3,(H,42,43).
What are the key properties of N-[3-[7-bromo-6-(2,6-dimethoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
N-[3-[7-bromo-6-(2,6-dimethoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide has a molecular weight of 810.86 g/mol, XLogP of 10.55, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-bromo-6-(2,6-dimethoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 101147438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).