N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]dodecanamide

C39H56ClN5O4S — CID 20576464

IUPACN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]dodecanamide
SMILESCCCCCCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C39H56ClN5O4S/c1-10-11-12-13-14-15-16-17-18-31(49-28-21-25-30(26-22-28)50(47,48)29-23-19-27(2)20-24-29)35(46)41-39(8,9)38(6,7)36-43-42-34-32(40)33(37(3,4)5)44-45(34)36/h19-26,31,44H,10-18H2,1-9H3,(H,41,46)
InChIKeyPVYAYZBKQXZOEA-UHFFFAOYSA-N
MW726.43 g/mol
LogP9.30
Rot. Bonds17

About N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]dodecanamide

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]dodecanamide (PubChem CID 20576464) has the molecular formula C39H56ClN5O4S and a molecular weight of 726.43 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]dodecanamide.

Molecular Properties

Compound NameN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]dodecanamide
PubChem CID20576464
Molecular FormulaC39H56ClN5O4S
Molecular Weight726.43 g/mol
Exact Mass725.37
IUPAC NameN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]dodecanamide
SMILESCCCCCCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C39H56ClN5O4S/c1-10-11-12-13-14-15-16-17-18-31(49-28-21-25-30(26-22-28)50(47,48)29-23-19-27(2)20-24-29)35(46)41-39(8,9)38(6,7)36-43-42-34-32(40)33(37(3,4)5)44-45(34)36/h19-26,31,44H,10-18H2,1-9H3,(H,41,46)
InChIKeyPVYAYZBKQXZOEA-UHFFFAOYSA-N
XLogP9.30
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.43
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]dodecanamide?
The IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]dodecanamide (CID 20576464) is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]dodecanamide.
What is the SMILES notation for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]dodecanamide?
The canonical SMILES for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]dodecanamide is CCCCCCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.
What is the InChIKey of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]dodecanamide?
The InChIKey is PVYAYZBKQXZOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56ClN5O4S/c1-10-11-12-13-14-15-16-17-18-31(49-28-21-25-30(26-22-28)50(47,48)29-23-19-27(2)20-24-29)35(46)41-39(8,9)38(6,7)36-43-42-34-32(40)33(37(3,4)5)44-45(34)36/h19-26,31,44H,10-18H2,1-9H3,(H,41,46).
What are the key properties of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]dodecanamide?
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]dodecanamide has a molecular weight of 726.43 g/mol, XLogP of 9.30, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]dodecanamide is sourced from PubChem (CID 20576464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).