N-[3-[6-(1-bicyclo[2.2.2]octanyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]decane-1-sulfonamide

C28H40ClN5O2S — CID 58764792

IUPACN-[3-[6-(1-bicyclo[2.2.2]octanyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]decane-1-sulfonamide
SMILESCCCCCCCCCCS(=O)(=O)Nc1cccc(-c2nc3c(Cl)c(C45CCC(CC4)CC5)[nH]n3n2)c1
InChIInChI=1S/C28H40ClN5O2S/c1-2-3-4-5-6-7-8-9-19-37(35,36)33-23-12-10-11-22(20-23)26-30-27-24(29)25(31-34(27)32-26)28-16-13-21(14-17-28)15-18-28/h10-12,20-21,31,33H,2-9,13-19H2,1H3
InChIKeyXAAYDAWCIBVNPJ-UHFFFAOYSA-N
MW546.18 g/mol
LogP7.48
Rot. Bonds13

About N-[3-[6-(1-bicyclo[2.2.2]octanyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]decane-1-sulfonamide

N-[3-[6-(1-bicyclo[2.2.2]octanyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]decane-1-sulfonamide (PubChem CID 58764792) has the molecular formula C28H40ClN5O2S and a molecular weight of 546.18 g/mol. Its IUPAC name is N-[3-[6-(1-bicyclo[2.2.2]octanyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]decane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[6-(1-bicyclo[2.2.2]octanyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]decane-1-sulfonamide
PubChem CID58764792
Molecular FormulaC28H40ClN5O2S
Molecular Weight546.18 g/mol
Exact Mass545.26
IUPAC NameN-[3-[6-(1-bicyclo[2.2.2]octanyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]decane-1-sulfonamide
SMILESCCCCCCCCCCS(=O)(=O)Nc1cccc(-c2nc3c(Cl)c(C45CCC(CC4)CC5)[nH]n3n2)c1
InChIInChI=1S/C28H40ClN5O2S/c1-2-3-4-5-6-7-8-9-19-37(35,36)33-23-12-10-11-22(20-23)26-30-27-24(29)25(31-34(27)32-26)28-16-13-21(14-17-28)15-18-28/h10-12,20-21,31,33H,2-9,13-19H2,1H3
InChIKeyXAAYDAWCIBVNPJ-UHFFFAOYSA-N
XLogP7.48
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.18
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[6-(1-bicyclo[2.2.2]octanyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]decane-1-sulfonamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(1-bicyclo[2.2.2]octanyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]decane-1-sulfonamide?
The IUPAC name of N-[3-[6-(1-bicyclo[2.2.2]octanyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]decane-1-sulfonamide (CID 58764792) is N-[3-[6-(1-bicyclo[2.2.2]octanyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]decane-1-sulfonamide.
What is the SMILES notation for N-[3-[6-(1-bicyclo[2.2.2]octanyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]decane-1-sulfonamide?
The canonical SMILES for N-[3-[6-(1-bicyclo[2.2.2]octanyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]decane-1-sulfonamide is CCCCCCCCCCS(=O)(=O)Nc1cccc(-c2nc3c(Cl)c(C45CCC(CC4)CC5)[nH]n3n2)c1.
What is the InChIKey of N-[3-[6-(1-bicyclo[2.2.2]octanyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]decane-1-sulfonamide?
The InChIKey is XAAYDAWCIBVNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN5O2S/c1-2-3-4-5-6-7-8-9-19-37(35,36)33-23-12-10-11-22(20-23)26-30-27-24(29)25(31-34(27)32-26)28-16-13-21(14-17-28)15-18-28/h10-12,20-21,31,33H,2-9,13-19H2,1H3.
What are the key properties of N-[3-[6-(1-bicyclo[2.2.2]octanyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]decane-1-sulfonamide?
N-[3-[6-(1-bicyclo[2.2.2]octanyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]decane-1-sulfonamide has a molecular weight of 546.18 g/mol, XLogP of 7.48, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(1-bicyclo[2.2.2]octanyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]decane-1-sulfonamide is sourced from PubChem (CID 58764792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).