3-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-chloro-N,N-dioctylbenzenesulfonamide

C44H63ClN10O2S — CID 20707496

IUPAC3-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-chloro-N,N-dioctylbenzenesulfonamide
SMILESCCCCCCCCN(CCCCCCCC)S(=O)(=O)c1ccc(Cl)c(Nc2cc(-c3nc4cc(C(C)(C)C)[nH]n4n3)cc(-c3nc4cc(C(C)(C)C)[nH]n4n3)c2)c1
InChIInChI=1S/C44H63ClN10O2S/c1-9-11-13-15-17-19-23-53(24-20-18-16-14-12-10-2)58(56,57)34-21-22-35(45)36(28-34)46-33-26-31(41-47-39-29-37(43(3,4)5)49-54(39)51-41)25-32(27-33)42-48-40-30-38(44(6,7)8)50-55(40)52-42/h21-22,25-30,46,49-50H,9-20,23-24H2,1-8H3
InChIKeyQTXIHFYAZCCGNM-UHFFFAOYSA-N
MW831.58 g/mol
LogP11.47
Rot. Bonds20

About 3-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-chloro-N,N-dioctylbenzenesulfonamide

3-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-chloro-N,N-dioctylbenzenesulfonamide (PubChem CID 20707496) has the molecular formula C44H63ClN10O2S and a molecular weight of 831.58 g/mol. Its IUPAC name is 3-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-chloro-N,N-dioctylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-chloro-N,N-dioctylbenzenesulfonamide
PubChem CID20707496
Molecular FormulaC44H63ClN10O2S
Molecular Weight831.58 g/mol
Exact Mass830.45
IUPAC Name3-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-chloro-N,N-dioctylbenzenesulfonamide
SMILESCCCCCCCCN(CCCCCCCC)S(=O)(=O)c1ccc(Cl)c(Nc2cc(-c3nc4cc(C(C)(C)C)[nH]n4n3)cc(-c3nc4cc(C(C)(C)C)[nH]n4n3)c2)c1
InChIInChI=1S/C44H63ClN10O2S/c1-9-11-13-15-17-19-23-53(24-20-18-16-14-12-10-2)58(56,57)34-21-22-35(45)36(28-34)46-33-26-31(41-47-39-29-37(43(3,4)5)49-54(39)51-41)25-32(27-33)42-48-40-30-38(44(6,7)8)50-55(40)52-42/h21-22,25-30,46,49-50H,9-20,23-24H2,1-8H3
InChIKeyQTXIHFYAZCCGNM-UHFFFAOYSA-N
XLogP11.47
TPSA141.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.58
LogP ≤ 511.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate
CID 18731236
N-[4-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]butanamide
CID 18731313
4-chloro-N,N-dihexylbenzenesulfonamide
CID 3310777
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide
CID 58819512
2,4-dichloro-N,N-dioctyl-3-[10,15,20-tris[2,6-dichloro-3-(dioctylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide
CID 136915919
4-fluoro-N,N-dihexylbenzenesulfonamide
CID 3650162
2-[3,5-bis[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole
CID 20693782
N-[2-chloro-5-(diethylsulfamoyl)phenyl]pyridine-4-carboxamide
CID 2963512
N,N-dibutyl-4-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide
CID 168539657
N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-(hexadecylsulfonylamino)phenyl]hexadecane-1-sulfonamide
CID 54259224
4-chloro-N,N-dipropyl-3-(trifluoromethyl)benzenesulfonamide
CID 134017324
3-bromo-N-butyl-4-chloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 106546170

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-chloro-N,N-dioctylbenzenesulfonamide?
The IUPAC name of 3-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-chloro-N,N-dioctylbenzenesulfonamide (CID 20707496) is 3-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-chloro-N,N-dioctylbenzenesulfonamide.
What is the SMILES notation for 3-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-chloro-N,N-dioctylbenzenesulfonamide?
The canonical SMILES for 3-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-chloro-N,N-dioctylbenzenesulfonamide is CCCCCCCCN(CCCCCCCC)S(=O)(=O)c1ccc(Cl)c(Nc2cc(-c3nc4cc(C(C)(C)C)[nH]n4n3)cc(-c3nc4cc(C(C)(C)C)[nH]n4n3)c2)c1.
What is the InChIKey of 3-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-chloro-N,N-dioctylbenzenesulfonamide?
The InChIKey is QTXIHFYAZCCGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H63ClN10O2S/c1-9-11-13-15-17-19-23-53(24-20-18-16-14-12-10-2)58(56,57)34-21-22-35(45)36(28-34)46-33-26-31(41-47-39-29-37(43(3,4)5)49-54(39)51-41)25-32(27-33)42-48-40-30-38(44(6,7)8)50-55(40)52-42/h21-22,25-30,46,49-50H,9-20,23-24H2,1-8H3.
What are the key properties of 3-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-chloro-N,N-dioctylbenzenesulfonamide?
3-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-chloro-N,N-dioctylbenzenesulfonamide has a molecular weight of 831.58 g/mol, XLogP of 11.47, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-chloro-N,N-dioctylbenzenesulfonamide is sourced from PubChem (CID 20707496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).