N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-(hexadecylsulfonylamino)phenyl]hexadecane-1-sulfonamide

C46H82N6O4S2 — CID 54259224

IUPACN-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-(hexadecylsulfonylamino)phenyl]hexadecane-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1cc(NS(=O)(=O)CCCCCCCCCCCCCCCC)cc(-c2nnc3cc(C(C)(C)C)[nH]n23)c1
InChIInChI=1S/C46H82N6O4S2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-57(53,54)50-41-36-40(45-48-47-44-39-43(46(3,4)5)49-52(44)45)37-42(38-41)51-58(55,56)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36-39,49-51H,6-35H2,1-5H3
InChIKeyVRELOOHEDYNTHE-UHFFFAOYSA-N
MW847.33 g/mol
LogP13.47
Rot. Bonds35

About N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-(hexadecylsulfonylamino)phenyl]hexadecane-1-sulfonamide

N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-(hexadecylsulfonylamino)phenyl]hexadecane-1-sulfonamide (PubChem CID 54259224) has the molecular formula C46H82N6O4S2 and a molecular weight of 847.33 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-(hexadecylsulfonylamino)phenyl]hexadecane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-(hexadecylsulfonylamino)phenyl]hexadecane-1-sulfonamide
PubChem CID54259224
Molecular FormulaC46H82N6O4S2
Molecular Weight847.33 g/mol
Exact Mass846.58
IUPAC NameN-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-(hexadecylsulfonylamino)phenyl]hexadecane-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1cc(NS(=O)(=O)CCCCCCCCCCCCCCCC)cc(-c2nnc3cc(C(C)(C)C)[nH]n23)c1
InChIInChI=1S/C46H82N6O4S2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-57(53,54)50-41-36-40(45-48-47-44-39-43(46(3,4)5)49-52(44)45)37-42(38-41)51-58(55,56)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36-39,49-51H,6-35H2,1-5H3
InChIKeyVRELOOHEDYNTHE-UHFFFAOYSA-N
XLogP13.47
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.33
LogP ≤ 513.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-(hexadecylsulfonylamino)phenyl]hexadecane-1-sulfonamide with MolForge

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Related Compounds

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trimethyl-[4-(tetradecylsulfonylamino)phenyl]azanium iodide
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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-(hexadecylsulfonylamino)phenyl]hexadecane-1-sulfonamide?
The IUPAC name of N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-(hexadecylsulfonylamino)phenyl]hexadecane-1-sulfonamide (CID 54259224) is N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-(hexadecylsulfonylamino)phenyl]hexadecane-1-sulfonamide.
What is the SMILES notation for N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-(hexadecylsulfonylamino)phenyl]hexadecane-1-sulfonamide?
The canonical SMILES for N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-(hexadecylsulfonylamino)phenyl]hexadecane-1-sulfonamide is CCCCCCCCCCCCCCCCS(=O)(=O)Nc1cc(NS(=O)(=O)CCCCCCCCCCCCCCCC)cc(-c2nnc3cc(C(C)(C)C)[nH]n23)c1.
What is the InChIKey of N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-(hexadecylsulfonylamino)phenyl]hexadecane-1-sulfonamide?
The InChIKey is VRELOOHEDYNTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H82N6O4S2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-57(53,54)50-41-36-40(45-48-47-44-39-43(46(3,4)5)49-52(44)45)37-42(38-41)51-58(55,56)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36-39,49-51H,6-35H2,1-5H3.
What are the key properties of N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-(hexadecylsulfonylamino)phenyl]hexadecane-1-sulfonamide?
N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-(hexadecylsulfonylamino)phenyl]hexadecane-1-sulfonamide has a molecular weight of 847.33 g/mol, XLogP of 13.47, 35 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-(hexadecylsulfonylamino)phenyl]hexadecane-1-sulfonamide is sourced from PubChem (CID 54259224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).