2-[4-(butylsulfonylamino)phenoxy]-N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]tetradecanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(3-pentadecylphenoxy)butanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate

C100H149Cl3N16O10S — CID 54173752

IUPAC2-[4-(butylsulfonylamino)phenoxy]-N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]tetradecanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(3-pentadecylphenoxy)butanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate
SMILESCCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)Nc1ccc(OCCCc2nc3c(Cl)c(C)[nH]n3n2)cc1.CCCCCCCCCCCCCCCc1cccc(OC(CC)C(=O)NCC(C)c2nc3c(Cl)c(C)[nH]n3n2)c1.CCCCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nc3c(Cl)c(C)[nH]n3n2)cc1
InChIInChI=1S/C38H55ClN6O5S.C33H52ClN5O2.C29H42ClN5O3/c1-4-6-8-9-10-11-12-13-14-15-17-34(50-33-25-21-31(22-26-33)44-51(47,48)28-7-5-2)38(46)40-30-19-23-32(24-20-30)49-27-16-18-35-41-37-36(39)29(3)42-45(37)43-35;1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-27-21-19-22-28(23-27)41-29(6-2)33(40)35-24-25(3)31-36-32-30(34)26(4)37-39(32)38-31;1-3-4-5-6-7-8-9-10-11-12-13-14-21-38-26(37)20-19-25(36)31-24-17-15-23(16-18-24)28-32-29-27(30)22(2)33-35(29)34-28/h19-26,34,42,44H,4-18,27-28H2,1-3H3,(H,40,46);19,21-23,25,29,37H,5-18,20,24H2,1-4H3,(H,35,40);15-18,33H,3-14,19-21H2,1-2H3,(H,31,36)
InChIKeyORTAGIGHHSLCOB-UHFFFAOYSA-N
MW1873.82 g/mol
LogP25.65
Rot. Bonds64

About 2-[4-(butylsulfonylamino)phenoxy]-N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]tetradecanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(3-pentadecylphenoxy)butanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate

2-[4-(butylsulfonylamino)phenoxy]-N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]tetradecanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(3-pentadecylphenoxy)butanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate (PubChem CID 54173752) has the molecular formula C100H149Cl3N16O10S and a molecular weight of 1873.82 g/mol. Its IUPAC name is 2-[4-(butylsulfonylamino)phenoxy]-N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]tetradecanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(3-pentadecylphenoxy)butanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name2-[4-(butylsulfonylamino)phenoxy]-N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]tetradecanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(3-pentadecylphenoxy)butanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate
PubChem CID54173752
Molecular FormulaC100H149Cl3N16O10S
Molecular Weight1873.82 g/mol
Exact Mass1871.04
IUPAC Name2-[4-(butylsulfonylamino)phenoxy]-N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]tetradecanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(3-pentadecylphenoxy)butanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate
SMILESCCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)Nc1ccc(OCCCc2nc3c(Cl)c(C)[nH]n3n2)cc1.CCCCCCCCCCCCCCCc1cccc(OC(CC)C(=O)NCC(C)c2nc3c(Cl)c(C)[nH]n3n2)c1.CCCCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nc3c(Cl)c(C)[nH]n3n2)cc1
InChIInChI=1S/C38H55ClN6O5S.C33H52ClN5O2.C29H42ClN5O3/c1-4-6-8-9-10-11-12-13-14-15-17-34(50-33-25-21-31(22-26-33)44-51(47,48)28-7-5-2)38(46)40-30-19-23-32(24-20-30)49-27-16-18-35-41-37-36(39)29(3)42-45(37)43-35;1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-27-21-19-22-28(23-27)41-29(6-2)33(40)35-24-25(3)31-36-32-30(34)26(4)37-39(32)38-31;1-3-4-5-6-7-8-9-10-11-12-13-14-21-38-26(37)20-19-25(36)31-24-17-15-23(16-18-24)28-32-29-27(30)22(2)33-35(29)34-28/h19-26,34,42,44H,4-18,27-28H2,1-3H3,(H,40,46);19,21-23,25,29,37H,5-18,20,24H2,1-4H3,(H,35,40);15-18,33H,3-14,19-21H2,1-2H3,(H,31,36)
InChIKeyORTAGIGHHSLCOB-UHFFFAOYSA-N
XLogP25.65
TPSA325.40 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds64
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001873.82
LogP ≤ 525.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[4-(butylsulfonylamino)phenoxy]-N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]tetradecanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(3-pentadecylphenoxy)butanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(butylsulfonylamino)phenoxy]-N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]tetradecanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(3-pentadecylphenoxy)butanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate?
The IUPAC name of 2-[4-(butylsulfonylamino)phenoxy]-N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]tetradecanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(3-pentadecylphenoxy)butanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate (CID 54173752) is 2-[4-(butylsulfonylamino)phenoxy]-N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]tetradecanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(3-pentadecylphenoxy)butanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate.
What is the SMILES notation for 2-[4-(butylsulfonylamino)phenoxy]-N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]tetradecanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(3-pentadecylphenoxy)butanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate?
The canonical SMILES for 2-[4-(butylsulfonylamino)phenoxy]-N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]tetradecanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(3-pentadecylphenoxy)butanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate is CCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)Nc1ccc(OCCCc2nc3c(Cl)c(C)[nH]n3n2)cc1.CCCCCCCCCCCCCCCc1cccc(OC(CC)C(=O)NCC(C)c2nc3c(Cl)c(C)[nH]n3n2)c1.CCCCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nc3c(Cl)c(C)[nH]n3n2)cc1.
What is the InChIKey of 2-[4-(butylsulfonylamino)phenoxy]-N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]tetradecanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(3-pentadecylphenoxy)butanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate?
The InChIKey is ORTAGIGHHSLCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55ClN6O5S.C33H52ClN5O2.C29H42ClN5O3/c1-4-6-8-9-10-11-12-13-14-15-17-34(50-33-25-21-31(22-26-33)44-51(47,48)28-7-5-2)38(46)40-30-19-23-32(24-20-30)49-27-16-18-35-41-37-36(39)29(3)42-45(37)43-35;1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-27-21-19-22-28(23-27)41-29(6-2)33(40)35-24-25(3)31-36-32-30(34)26(4)37-39(32)38-31;1-3-4-5-6-7-8-9-10-11-12-13-14-21-38-26(37)20-19-25(36)31-24-17-15-23(16-18-24)28-32-29-27(30)22(2)33-35(29)34-28/h19-26,34,42,44H,4-18,27-28H2,1-3H3,(H,40,46);19,21-23,25,29,37H,5-18,20,24H2,1-4H3,(H,35,40);15-18,33H,3-14,19-21H2,1-2H3,(H,31,36).
What are the key properties of 2-[4-(butylsulfonylamino)phenoxy]-N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]tetradecanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(3-pentadecylphenoxy)butanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate?
2-[4-(butylsulfonylamino)phenoxy]-N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]tetradecanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(3-pentadecylphenoxy)butanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate has a molecular weight of 1873.82 g/mol, XLogP of 25.65, 64 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butylsulfonylamino)phenoxy]-N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]tetradecanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(3-pentadecylphenoxy)butanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate is sourced from PubChem (CID 54173752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).