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

C40H61ClN6O7S2 — CID 14847809

IUPACN-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
SMILESCCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)(=O)Nc1ccc(OCCOCC)c(S(=O)(=O)NCC(C)c2nc3c(Cl)c(C)[nH]n3n2)c1
InChIInChI=1S/C40H61ClN6O7S2/c1-10-12-13-14-15-16-21-53-32-19-17-30(40(8,9)27-39(5,6)7)24-34(32)56(50,51)46-31-18-20-33(54-23-22-52-11-2)35(25-31)55(48,49)42-26-28(3)37-43-38-36(41)29(4)44-47(38)45-37/h17-20,24-25,28,42,44,46H,10-16,21-23,26-27H2,1-9H3
InChIKeyHEFCTWOUKKVQBJ-UHFFFAOYSA-N
MW837.55 g/mol
LogP8.77
Rot. Bonds23

About N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]-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-(2-ethoxyethoxy)phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide (PubChem CID 14847809) has the molecular formula C40H61ClN6O7S2 and a molecular weight of 837.55 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-(2-ethoxyethoxy)phenyl]-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-(2-ethoxyethoxy)phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
PubChem CID14847809
Molecular FormulaC40H61ClN6O7S2
Molecular Weight837.55 g/mol
Exact Mass836.37
IUPAC NameN-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
SMILESCCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)(=O)Nc1ccc(OCCOCC)c(S(=O)(=O)NCC(C)c2nc3c(Cl)c(C)[nH]n3n2)c1
InChIInChI=1S/C40H61ClN6O7S2/c1-10-12-13-14-15-16-21-53-32-19-17-30(40(8,9)27-39(5,6)7)24-34(32)56(50,51)46-31-18-20-33(54-23-22-52-11-2)35(25-31)55(48,49)42-26-28(3)37-43-38-36(41)29(4)44-47(38)45-37/h17-20,24-25,28,42,44,46H,10-16,21-23,26-27H2,1-9H3
InChIKeyHEFCTWOUKKVQBJ-UHFFFAOYSA-N
XLogP8.77
TPSA166.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.55
LogP ≤ 58.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-(2-ethoxyethoxy)phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide with MolForge

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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-(2-ethoxyethoxy)phenyl]-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-(2-ethoxyethoxy)phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide (CID 14847809) is N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]-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-(2-ethoxyethoxy)phenyl]-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-(2-ethoxyethoxy)phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide is CCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)(=O)Nc1ccc(OCCOCC)c(S(=O)(=O)NCC(C)c2nc3c(Cl)c(C)[nH]n3n2)c1.
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-(2-ethoxyethoxy)phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
The InChIKey is HEFCTWOUKKVQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61ClN6O7S2/c1-10-12-13-14-15-16-21-53-32-19-17-30(40(8,9)27-39(5,6)7)24-34(32)56(50,51)46-31-18-20-33(54-23-22-52-11-2)35(25-31)55(48,49)42-26-28(3)37-43-38-36(41)29(4)44-47(38)45-37/h17-20,24-25,28,42,44,46H,10-16,21-23,26-27H2,1-9H3.
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-(2-ethoxyethoxy)phenyl]-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-(2-ethoxyethoxy)phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide has a molecular weight of 837.55 g/mol, XLogP of 8.77, 23 rotatable bonds, 3 hydrogen bond donors, and 10 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-(2-ethoxyethoxy)phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 14847809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).