2-[4-(butylsulfonylamino)-2-(methanesulfonamido)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide

C36H60ClN7O6S2 — CID 20600182

IUPAC2-[4-(butylsulfonylamino)-2-(methanesulfonamido)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1NS(C)(=O)=O)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C36H60ClN7O6S2/c1-9-11-13-14-15-16-17-18-19-20-21-30(33(45)38-36(6,7)35(4,5)34-40-39-32-31(37)26(3)41-44(32)34)50-29-23-22-27(25-28(29)43-51(8,46)47)42-52(48,49)24-12-10-2/h22-23,25,30,41-43H,9-21,24H2,1-8H3,(H,38,45)
InChIKeyCFYYVJKXGSHNNI-UHFFFAOYSA-N
MW786.51 g/mol
LogP7.86
Rot. Bonds24

About 2-[4-(butylsulfonylamino)-2-(methanesulfonamido)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide

2-[4-(butylsulfonylamino)-2-(methanesulfonamido)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide (PubChem CID 20600182) has the molecular formula C36H60ClN7O6S2 and a molecular weight of 786.51 g/mol. Its IUPAC name is 2-[4-(butylsulfonylamino)-2-(methanesulfonamido)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide.

Molecular Properties

Compound Name2-[4-(butylsulfonylamino)-2-(methanesulfonamido)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide
PubChem CID20600182
Molecular FormulaC36H60ClN7O6S2
Molecular Weight786.51 g/mol
Exact Mass785.37
IUPAC Name2-[4-(butylsulfonylamino)-2-(methanesulfonamido)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1NS(C)(=O)=O)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C36H60ClN7O6S2/c1-9-11-13-14-15-16-17-18-19-20-21-30(33(45)38-36(6,7)35(4,5)34-40-39-32-31(37)26(3)41-44(32)34)50-29-23-22-27(25-28(29)43-51(8,46)47)42-52(48,49)24-12-10-2/h22-23,25,30,41-43H,9-21,24H2,1-8H3,(H,38,45)
InChIKeyCFYYVJKXGSHNNI-UHFFFAOYSA-N
XLogP7.86
TPSA176.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.51
LogP ≤ 57.86
H-Bond Donors ≤ 54
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 2-[4-(butylsulfonylamino)-2-(methanesulfonamido)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide?
The IUPAC name of 2-[4-(butylsulfonylamino)-2-(methanesulfonamido)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide (CID 20600182) is 2-[4-(butylsulfonylamino)-2-(methanesulfonamido)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide.
What is the SMILES notation for 2-[4-(butylsulfonylamino)-2-(methanesulfonamido)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide?
The canonical SMILES for 2-[4-(butylsulfonylamino)-2-(methanesulfonamido)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide is CCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1NS(C)(=O)=O)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C)[nH]n12.
What is the InChIKey of 2-[4-(butylsulfonylamino)-2-(methanesulfonamido)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide?
The InChIKey is CFYYVJKXGSHNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60ClN7O6S2/c1-9-11-13-14-15-16-17-18-19-20-21-30(33(45)38-36(6,7)35(4,5)34-40-39-32-31(37)26(3)41-44(32)34)50-29-23-22-27(25-28(29)43-51(8,46)47)42-52(48,49)24-12-10-2/h22-23,25,30,41-43H,9-21,24H2,1-8H3,(H,38,45).
What are the key properties of 2-[4-(butylsulfonylamino)-2-(methanesulfonamido)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide?
2-[4-(butylsulfonylamino)-2-(methanesulfonamido)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide has a molecular weight of 786.51 g/mol, XLogP of 7.86, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butylsulfonylamino)-2-(methanesulfonamido)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide is sourced from PubChem (CID 20600182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).