10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-15-(methylamino)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;2-[[10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8-oxo-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl]amino]-N-octadecylacetamide

C100H105N11O9S2 — CID 136660524

About 10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-15-(methylamino)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;2-[[10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8-oxo-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl]amino]-N-octadecylacetamide

10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-15-(methylamino)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;2-[[10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8-oxo-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl]amino]-N-octadecylacetamide (PubChem CID 136660524) has the molecular formula C100H105N11O9S2 and a molecular weight of 1669.14 g/mol. Its IUPAC name is 10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-15-(methylamino)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;2-[[10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8-oxo-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl]amino]-N-octadecylacetamide.

Molecular Properties

• Compound Name: 10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-15-(methylamino)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;2-[[10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8-oxo-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl]amino]-N-octadecylacetamide
• PubChem CID: 136660524
• Molecular Formula: C100H105N11O9S2
• Molecular Weight: 1669.14 g/mol
• Exact Mass: 1667.75
• IUPAC Name: 10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-15-(methylamino)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;2-[[10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8-oxo-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl]amino]-N-octadecylacetamide
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)CNc1nc2c(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)cc(Nc3ccccc3)c3c2c(c1C1=Nc2ccccc2S(=O)(=O)N1)-c1ccccc1C3=O.CNc1nc2c(Oc3ccc(C)cc3)cc(Nc3ccccc3)c3c2c(c1C1=Nc2ccccc2S(=O)(=O)N1)-c1ccccc1C3=O
• InChI: InChI=1S/C63H78N6O5S.C37H27N5O4S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-40-64-53(70)42-65-60-57(61-67-49-34-27-28-35-52(49)75(72,73)69-61)54-47-32-25-26-33-48(47)59(71)55-50(66-45-30-23-22-24-31-45)41-51(58(68-60)56(54)55)74-46-38-36-44(37-39-46)63(5,6)43-62(2,3)4;1-21-16-18-23(19-17-21)46-28-20-27(39-22-10-4-3-5-11-22)31-32-30(24-12-6-7-13-25(24)35(31)43)33(36(38-2)41-34(28)32)37-40-26-14-8-9-15-29(26)47(44,45)42-37/h22-28,30-39,41,66H,7-21,29,40,42-43H2,1-6H3,(H,64,70)(H,65,68)(H,67,69);3-20,39H,1-2H3,(H,38,41)(H,40,42)
• InChIKey: PTKJKFDMAXRCBN-UHFFFAOYSA-N
• XLogP: 23.56
• TPSA: 272.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1669.14
LogP ≤ 5	23.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-15-(methylamino)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;2-[[10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8-oxo-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl]amino]-N-octadecylacetamide?

The IUPAC name of 10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-15-(methylamino)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;2-[[10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8-oxo-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl]amino]-N-octadecylacetamide (CID 136660524) is 10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-15-(methylamino)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;2-[[10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8-oxo-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl]amino]-N-octadecylacetamide.

What is the SMILES notation for 10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-15-(methylamino)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;2-[[10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8-oxo-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl]amino]-N-octadecylacetamide?

The canonical SMILES for 10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-15-(methylamino)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;2-[[10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8-oxo-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl]amino]-N-octadecylacetamide is CCCCCCCCCCCCCCCCCCNC(=O)CNc1nc2c(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)cc(Nc3ccccc3)c3c2c(c1C1=Nc2ccccc2S(=O)(=O)N1)-c1ccccc1C3=O.CNc1nc2c(Oc3ccc(C)cc3)cc(Nc3ccccc3)c3c2c(c1C1=Nc2ccccc2S(=O)(=O)N1)-c1ccccc1C3=O.

What is the InChIKey of 10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-15-(methylamino)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;2-[[10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8-oxo-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl]amino]-N-octadecylacetamide?

The InChIKey is PTKJKFDMAXRCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H78N6O5S.C37H27N5O4S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-40-64-53(70)42-65-60-57(61-67-49-34-27-28-35-52(49)75(72,73)69-61)54-47-32-25-26-33-48(47)59(71)55-50(66-45-30-23-22-24-31-45)41-51(58(68-60)56(54)55)74-46-38-36-44(37-39-46)63(5,6)43-62(2,3)4;1-21-16-18-23(19-17-21)46-28-20-27(39-22-10-4-3-5-11-22)31-32-30(24-12-6-7-13-25(24)35(31)43)33(36(38-2)41-34(28)32)37-40-26-14-8-9-15-29(26)47(44,45)42-37/h22-28,30-39,41,66H,7-21,29,40,42-43H2,1-6H3,(H,64,70)(H,65,68)(H,67,69);3-20,39H,1-2H3,(H,38,41)(H,40,42).

What are the key properties of 10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-15-(methylamino)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;2-[[10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8-oxo-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl]amino]-N-octadecylacetamide?

10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-15-(methylamino)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;2-[[10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8-oxo-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl]amino]-N-octadecylacetamide has a molecular weight of 1669.14 g/mol, XLogP of 23.56, 33 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-15-(methylamino)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;2-[[10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8-oxo-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl]amino]-N-octadecylacetamide is sourced from PubChem (CID 136660524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).