6-tert-butyl-7-chloro-3-[2-[[5-[(3,5-diacetylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-[2-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[3-[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2-hexyldecoxy)phenyl]sulfinamoyloxy-5-(morpholine-4-carbonyl)benzoyl]morpholine

C107H137Cl5N20O19S6 — CID 91455341

About 6-tert-butyl-7-chloro-3-[2-[[5-[(3,5-diacetylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-[2-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[3-[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2-hexyldecoxy)phenyl]sulfinamoyloxy-5-(morpholine-4-carbonyl)benzoyl]morpholine

6-tert-butyl-7-chloro-3-[2-[[5-[(3,5-diacetylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-[2-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[3-[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2-hexyldecoxy)phenyl]sulfinamoyloxy-5-(morpholine-4-carbonyl)benzoyl]morpholine (PubChem CID 91455341) has the molecular formula C107H137Cl5N20O19S6 and a molecular weight of 2377.06 g/mol. Its IUPAC name is 6-tert-butyl-7-chloro-3-[2-[[5-[(3,5-diacetylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-[2-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[3-[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2-hexyldecoxy)phenyl]sulfinamoyloxy-5-(morpholine-4-carbonyl)benzoyl]morpholine.

Molecular Properties

• Compound Name: 6-tert-butyl-7-chloro-3-[2-[[5-[(3,5-diacetylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-[2-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[3-[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2-hexyldecoxy)phenyl]sulfinamoyloxy-5-(morpholine-4-carbonyl)benzoyl]morpholine
• PubChem CID: 91455341
• Molecular Formula: C107H137Cl5N20O19S6
• Molecular Weight: 2377.06 g/mol
• Exact Mass: 2372.71
• IUPAC Name: 6-tert-butyl-7-chloro-3-[2-[[5-[(3,5-diacetylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-[2-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[3-[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2-hexyldecoxy)phenyl]sulfinamoyloxy-5-(morpholine-4-carbonyl)benzoyl]morpholine
• SMILES: CC(=O)c1cc(OS(=O)Nc2ccc(C)c(OS(=O)NC(C)(C)c3nnc4c(Cl)c(C(C)(C)C)[nH]n34)c2)cc(C(C)=O)c1.CCCCCCCCC(CCCCCC)COc1ccc(NS(=O)Oc2cc(C(=O)N3CCOCC3)cc(C(=O)N3CCOCC3)c2)cc1OS(=O)Nc1c(C)cc(C)c(-c2nnc3c(Cl)c(C(C)(C)C)[nH]n23)c1C.Cc1ccc(NS(=O)Oc2cc(Cl)ccc2Cl)cc1OS(=O)NC(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
• InChI: InChI=1S/C55H77ClN8O9S2.C28H33ClN6O6S2.C24H27Cl3N6O4S2/c1-9-11-13-15-16-18-20-40(19-17-14-12-10-2)36-71-45-22-21-43(60-74(67)72-44-33-41(53(65)62-23-27-69-28-24-62)32-42(34-44)54(66)63-25-29-70-30-26-63)35-46(45)73-75(68)61-49-38(4)31-37(3)47(39(49)5)51-57-58-52-48(56)50(55(6,7)8)59-64(51)52;1-15-9-10-20(33-42(38)40-21-12-18(16(2)36)11-19(13-21)17(3)37)14-22(15)41-43(39)34-28(7,8)26-31-30-25-23(29)24(27(4,5)6)32-35(25)26;1-13-7-9-15(31-38(34)37-18-11-14(25)8-10-16(18)26)12-17(13)36-39(35)32-24(5,6)22-29-28-21-19(27)20(23(2,3)4)30-33(21)22/h21-22,31-35,40,59-61H,9-20,23-30,36H2,1-8H3;9-14,32-34H,1-8H3;7-12,30-32H,1-6H3
• InChIKey: ARDAFYIZTUEVKV-UHFFFAOYSA-N
• XLogP: 22.85
• TPSA: 470.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 46
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2377.06
LogP ≤ 5	22.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-7-chloro-3-[2-[[5-[(3,5-diacetylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-[2-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[3-[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2-hexyldecoxy)phenyl]sulfinamoyloxy-5-(morpholine-4-carbonyl)benzoyl]morpholine?

The IUPAC name of 6-tert-butyl-7-chloro-3-[2-[[5-[(3,5-diacetylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-[2-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[3-[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2-hexyldecoxy)phenyl]sulfinamoyloxy-5-(morpholine-4-carbonyl)benzoyl]morpholine (CID 91455341) is 6-tert-butyl-7-chloro-3-[2-[[5-[(3,5-diacetylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-[2-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[3-[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2-hexyldecoxy)phenyl]sulfinamoyloxy-5-(morpholine-4-carbonyl)benzoyl]morpholine.

What is the SMILES notation for 6-tert-butyl-7-chloro-3-[2-[[5-[(3,5-diacetylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-[2-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[3-[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2-hexyldecoxy)phenyl]sulfinamoyloxy-5-(morpholine-4-carbonyl)benzoyl]morpholine?

The canonical SMILES for 6-tert-butyl-7-chloro-3-[2-[[5-[(3,5-diacetylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-[2-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[3-[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2-hexyldecoxy)phenyl]sulfinamoyloxy-5-(morpholine-4-carbonyl)benzoyl]morpholine is CC(=O)c1cc(OS(=O)Nc2ccc(C)c(OS(=O)NC(C)(C)c3nnc4c(Cl)c(C(C)(C)C)[nH]n34)c2)cc(C(C)=O)c1.CCCCCCCCC(CCCCCC)COc1ccc(NS(=O)Oc2cc(C(=O)N3CCOCC3)cc(C(=O)N3CCOCC3)c2)cc1OS(=O)Nc1c(C)cc(C)c(-c2nnc3c(Cl)c(C(C)(C)C)[nH]n23)c1C.Cc1ccc(NS(=O)Oc2cc(Cl)ccc2Cl)cc1OS(=O)NC(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.

What is the InChIKey of 6-tert-butyl-7-chloro-3-[2-[[5-[(3,5-diacetylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-[2-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[3-[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2-hexyldecoxy)phenyl]sulfinamoyloxy-5-(morpholine-4-carbonyl)benzoyl]morpholine?

The InChIKey is ARDAFYIZTUEVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H77ClN8O9S2.C28H33ClN6O6S2.C24H27Cl3N6O4S2/c1-9-11-13-15-16-18-20-40(19-17-14-12-10-2)36-71-45-22-21-43(60-74(67)72-44-33-41(53(65)62-23-27-69-28-24-62)32-42(34-44)54(66)63-25-29-70-30-26-63)35-46(45)73-75(68)61-49-38(4)31-37(3)47(39(49)5)51-57-58-52-48(56)50(55(6,7)8)59-64(51)52;1-15-9-10-20(33-42(38)40-21-12-18(16(2)36)11-19(13-21)17(3)37)14-22(15)41-43(39)34-28(7,8)26-31-30-25-23(29)24(27(4,5)6)32-35(25)26;1-13-7-9-15(31-38(34)37-18-11-14(25)8-10-16(18)26)12-17(13)36-39(35)32-24(5,6)22-29-28-21-19(27)20(23(2,3)4)30-33(21)22/h21-22,31-35,40,59-61H,9-20,23-30,36H2,1-8H3;9-14,32-34H,1-8H3;7-12,30-32H,1-6H3.

What are the key properties of 6-tert-butyl-7-chloro-3-[2-[[5-[(3,5-diacetylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-[2-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[3-[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2-hexyldecoxy)phenyl]sulfinamoyloxy-5-(morpholine-4-carbonyl)benzoyl]morpholine?

6-tert-butyl-7-chloro-3-[2-[[5-[(3,5-diacetylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-[2-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[3-[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2-hexyldecoxy)phenyl]sulfinamoyloxy-5-(morpholine-4-carbonyl)benzoyl]morpholine has a molecular weight of 2377.06 g/mol, XLogP of 22.85, 46 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-7-chloro-3-[2-[[5-[(3,5-diacetylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-[2-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[3-[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2-hexyldecoxy)phenyl]sulfinamoyloxy-5-(morpholine-4-carbonyl)benzoyl]morpholine is sourced from PubChem (CID 91455341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).