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

C44H69ClN6O6S2 — CID 14178132

IUPACN-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-octoxyphenyl]-5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonamide
SMILESCCCCCCCCOc1ccc(NS(=O)(=O)c2cc(C(C)(C)CCCCC)ccc2OCCCCCCCC)cc1S(=O)(=O)NCC(C)c1nc2c(Cl)c(C)[nH]n2n1
InChIInChI=1S/C44H69ClN6O6S2/c1-8-11-14-16-18-21-28-56-37-25-23-35(44(6,7)27-20-13-10-3)30-39(37)59(54,55)50-36-24-26-38(57-29-22-19-17-15-12-9-2)40(31-36)58(52,53)46-32-33(4)42-47-43-41(45)34(5)48-51(43)49-42/h23-26,30-31,33,46,48,50H,8-22,27-29,32H2,1-7H3
InChIKeyOTCPAEOYPIEFIZ-UHFFFAOYSA-N
MW877.66 g/mol
LogP11.24
Rot. Bonds29

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

N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-octoxyphenyl]-5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonamide (PubChem CID 14178132) 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]-5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-octoxyphenyl]-5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonamide
PubChem CID14178132
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]-5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonamide
SMILESCCCCCCCCOc1ccc(NS(=O)(=O)c2cc(C(C)(C)CCCCC)ccc2OCCCCCCCC)cc1S(=O)(=O)NCC(C)c1nc2c(Cl)c(C)[nH]n2n1
InChIInChI=1S/C44H69ClN6O6S2/c1-8-11-14-16-18-21-28-56-37-25-23-35(44(6,7)27-20-13-10-3)30-39(37)59(54,55)50-36-24-26-38(57-29-22-19-17-15-12-9-2)40(31-36)58(52,53)46-32-33(4)42-47-43-41(45)34(5)48-51(43)49-42/h23-26,30-31,33,46,48,50H,8-22,27-29,32H2,1-7H3
InChIKeyOTCPAEOYPIEFIZ-UHFFFAOYSA-N
XLogP11.24
TPSA156.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.66
LogP ≤ 511.24
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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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]-5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonamide?
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]-5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonamide (CID 14178132) is N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-octoxyphenyl]-5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonamide.
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]-5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonamide?
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]-5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonamide is CCCCCCCCOc1ccc(NS(=O)(=O)c2cc(C(C)(C)CCCCC)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]-5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonamide?
The InChIKey is OTCPAEOYPIEFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H69ClN6O6S2/c1-8-11-14-16-18-21-28-56-37-25-23-35(44(6,7)27-20-13-10-3)30-39(37)59(54,55)50-36-24-26-38(57-29-22-19-17-15-12-9-2)40(31-36)58(52,53)46-32-33(4)42-47-43-41(45)34(5)48-51(43)49-42/h23-26,30-31,33,46,48,50H,8-22,27-29,32H2,1-7H3.
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]-5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonamide?
N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfamoyl]-4-octoxyphenyl]-5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonamide has a molecular weight of 877.66 g/mol, XLogP of 11.24, 29 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]-5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonamide is sourced from PubChem (CID 14178132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).