N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-octoxyphenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide

C44H69ClN6O6S2 — CID 15131553

IUPACN-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-octoxyphenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
SMILESCCCCCCCCOc1ccc(NS(=O)(=O)c2cc(C(C)(C)CC(C)(C)C)ccc2OCCCCCCCC)cc1S(=O)(=O)NCC(C)c1nc2c(Cl)c(C)[nH]n2n1
InChIInChI=1S/C44H69ClN6O6S2/c1-10-12-14-16-18-20-26-56-36-24-22-34(44(8,9)31-43(5,6)7)28-38(36)59(54,55)50-35-23-25-37(57-27-21-19-17-15-13-11-2)39(29-35)58(52,53)46-30-32(3)41-47-42-40(45)33(4)48-51(42)49-41/h22-25,28-29,32,46,48,50H,10-21,26-27,30-31H2,1-9H3
InChIKeyGWFHHECJLSVYMI-UHFFFAOYSA-N
MW877.66 g/mol
LogP11.09
Rot. Bonds26

About N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-octoxyphenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide

N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-octoxyphenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide (PubChem CID 15131553) has the molecular formula C44H69ClN6O6S2 and a molecular weight of 877.66 g/mol. Its IUPAC name is N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-octoxyphenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-octoxyphenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
PubChem CID15131553
Molecular FormulaC44H69ClN6O6S2
Molecular Weight877.66 g/mol
Exact Mass876.44
IUPAC NameN-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-octoxyphenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
SMILESCCCCCCCCOc1ccc(NS(=O)(=O)c2cc(C(C)(C)CC(C)(C)C)ccc2OCCCCCCCC)cc1S(=O)(=O)NCC(C)c1nc2c(Cl)c(C)[nH]n2n1
InChIInChI=1S/C44H69ClN6O6S2/c1-10-12-14-16-18-20-26-56-36-24-22-34(44(8,9)31-43(5,6)7)28-38(36)59(54,55)50-35-23-25-37(57-27-21-19-17-15-13-11-2)39(29-35)58(52,53)46-30-32(3)41-47-42-40(45)33(4)48-51(42)49-41/h22-25,28-29,32,46,48,50H,10-21,26-27,30-31H2,1-9H3
InChIKeyGWFHHECJLSVYMI-UHFFFAOYSA-N
XLogP11.09
TPSA156.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.66
LogP ≤ 511.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-octoxyphenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-octoxyphenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
The IUPAC name of N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-octoxyphenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide (CID 15131553) is N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-octoxyphenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-octoxyphenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-octoxyphenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide is CCCCCCCCOc1ccc(NS(=O)(=O)c2cc(C(C)(C)CC(C)(C)C)ccc2OCCCCCCCC)cc1S(=O)(=O)NCC(C)c1nc2c(Cl)c(C)[nH]n2n1.
What is the InChIKey of N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-octoxyphenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
The InChIKey is GWFHHECJLSVYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H69ClN6O6S2/c1-10-12-14-16-18-20-26-56-36-24-22-34(44(8,9)31-43(5,6)7)28-38(36)59(54,55)50-35-23-25-37(57-27-21-19-17-15-13-11-2)39(29-35)58(52,53)46-30-32(3)41-47-42-40(45)33(4)48-51(42)49-41/h22-25,28-29,32,46,48,50H,10-21,26-27,30-31H2,1-9H3.
What are the key properties of N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-octoxyphenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-octoxyphenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide has a molecular weight of 877.66 g/mol, XLogP of 11.09, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-octoxyphenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 15131553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).