2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid;N-[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-3-[[3-(methylperoxysulfanylcarbamoyl)phenyl]sulfonylamino]benzamide

C71H95N11O9S2 — CID 91356461

IUPAC2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid;N-[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-3-[[3-(methylperoxysulfanylcarbamoyl)phenyl]sulfonylamino]benzamide
SMILESCCCCCCCCCCC(Oc1ccc(C(C)(C)CC(C)(C)C)cc1Cc1cccc(-c2nc3cc(C45CCC(CC4)CC5)[nH]n3n2)c1)C(=O)O.COOSNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(=O)NCC(C)c3nc4cc(C(C)(C)C)[nH]n4n3)c2)c1
InChIInChI=1S/C45H64N4O3.C26H31N7O6S2/c1-7-8-9-10-11-12-13-14-18-38(42(50)51)52-37-20-19-36(44(5,6)31-43(2,3)4)29-35(37)28-33-16-15-17-34(27-33)41-46-40-30-39(47-49(40)48-41)45-24-21-32(22-25-45)23-26-45;1-16(23-28-22-14-21(26(2,3)4)29-33(22)30-23)15-27-24(34)17-8-6-10-19(12-17)32-41(36,37)20-11-7-9-18(13-20)25(35)31-40-39-38-5/h15-17,19-20,27,29-30,32,38,47H,7-14,18,21-26,28,31H2,1-6H3,(H,50,51);6-14,16,29,32H,15H2,1-5H3,(H,27,34)(H,31,35)
InChIKeySQNBSAOMPLIUDO-UHFFFAOYSA-N
MW1310.74 g/mol
LogP15.17
Rot. Bonds29

About 2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid;N-[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-3-[[3-(methylperoxysulfanylcarbamoyl)phenyl]sulfonylamino]benzamide

2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid;N-[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-3-[[3-(methylperoxysulfanylcarbamoyl)phenyl]sulfonylamino]benzamide (PubChem CID 91356461) has the molecular formula C71H95N11O9S2 and a molecular weight of 1310.74 g/mol. Its IUPAC name is 2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid;N-[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-3-[[3-(methylperoxysulfanylcarbamoyl)phenyl]sulfonylamino]benzamide.

Molecular Properties

Compound Name2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid;N-[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-3-[[3-(methylperoxysulfanylcarbamoyl)phenyl]sulfonylamino]benzamide
PubChem CID91356461
Molecular FormulaC71H95N11O9S2
Molecular Weight1310.74 g/mol
Exact Mass1309.68
IUPAC Name2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid;N-[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-3-[[3-(methylperoxysulfanylcarbamoyl)phenyl]sulfonylamino]benzamide
SMILESCCCCCCCCCCC(Oc1ccc(C(C)(C)CC(C)(C)C)cc1Cc1cccc(-c2nc3cc(C45CCC(CC4)CC5)[nH]n3n2)c1)C(=O)O.COOSNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(=O)NCC(C)c3nc4cc(C(C)(C)C)[nH]n4n3)c2)c1
InChIInChI=1S/C45H64N4O3.C26H31N7O6S2/c1-7-8-9-10-11-12-13-14-18-38(42(50)51)52-37-20-19-36(44(5,6)31-43(2,3)4)29-35(37)28-33-16-15-17-34(27-33)41-46-40-30-39(47-49(40)48-41)45-24-21-32(22-25-45)23-26-45;1-16(23-28-22-14-21(26(2,3)4)29-33(22)30-23)15-27-24(34)17-8-6-10-19(12-17)32-41(36,37)20-11-7-9-18(13-20)25(35)31-40-39-38-5/h15-17,19-20,27,29-30,32,38,47H,7-14,18,21-26,28,31H2,1-6H3,(H,50,51);6-14,16,29,32H,15H2,1-5H3,(H,27,34)(H,31,35)
InChIKeySQNBSAOMPLIUDO-UHFFFAOYSA-N
XLogP15.17
TPSA261.32 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001310.74
LogP ≤ 515.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid;N-[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-3-[[3-(methylperoxysulfanylcarbamoyl)phenyl]sulfonylamino]benzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid;N-[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-3-[[3-(methylperoxysulfanylcarbamoyl)phenyl]sulfonylamino]benzamide?
The IUPAC name of 2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid;N-[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-3-[[3-(methylperoxysulfanylcarbamoyl)phenyl]sulfonylamino]benzamide (CID 91356461) is 2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid;N-[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-3-[[3-(methylperoxysulfanylcarbamoyl)phenyl]sulfonylamino]benzamide.
What is the SMILES notation for 2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid;N-[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-3-[[3-(methylperoxysulfanylcarbamoyl)phenyl]sulfonylamino]benzamide?
The canonical SMILES for 2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid;N-[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-3-[[3-(methylperoxysulfanylcarbamoyl)phenyl]sulfonylamino]benzamide is CCCCCCCCCCC(Oc1ccc(C(C)(C)CC(C)(C)C)cc1Cc1cccc(-c2nc3cc(C45CCC(CC4)CC5)[nH]n3n2)c1)C(=O)O.COOSNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(=O)NCC(C)c3nc4cc(C(C)(C)C)[nH]n4n3)c2)c1.
What is the InChIKey of 2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid;N-[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-3-[[3-(methylperoxysulfanylcarbamoyl)phenyl]sulfonylamino]benzamide?
The InChIKey is SQNBSAOMPLIUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64N4O3.C26H31N7O6S2/c1-7-8-9-10-11-12-13-14-18-38(42(50)51)52-37-20-19-36(44(5,6)31-43(2,3)4)29-35(37)28-33-16-15-17-34(27-33)41-46-40-30-39(47-49(40)48-41)45-24-21-32(22-25-45)23-26-45;1-16(23-28-22-14-21(26(2,3)4)29-33(22)30-23)15-27-24(34)17-8-6-10-19(12-17)32-41(36,37)20-11-7-9-18(13-20)25(35)31-40-39-38-5/h15-17,19-20,27,29-30,32,38,47H,7-14,18,21-26,28,31H2,1-6H3,(H,50,51);6-14,16,29,32H,15H2,1-5H3,(H,27,34)(H,31,35).
What are the key properties of 2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid;N-[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-3-[[3-(methylperoxysulfanylcarbamoyl)phenyl]sulfonylamino]benzamide?
2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid;N-[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-3-[[3-(methylperoxysulfanylcarbamoyl)phenyl]sulfonylamino]benzamide has a molecular weight of 1310.74 g/mol, XLogP of 15.17, 29 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid;N-[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-3-[[3-(methylperoxysulfanylcarbamoyl)phenyl]sulfonylamino]benzamide is sourced from PubChem (CID 91356461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).