N-[2,6-dichloro-4-(dioctylsulfamoyl)phenyl]-2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;dodecyl 4-chloro-3-[[2-(4,6-dimethylpyrimidin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(3-methylpyrazin-2-yl)acetyl]amino]benzoate;hexadecyl 4-chloro-3-[[2-(2,6-dimethoxyphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetyl]amino]benzoate

C162H232Cl5N23O23S4 — CID 157345788

About N-[2,6-dichloro-4-(dioctylsulfamoyl)phenyl]-2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;dodecyl 4-chloro-3-[[2-(4,6-dimethylpyrimidin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(3-methylpyrazin-2-yl)acetyl]amino]benzoate;hexadecyl 4-chloro-3-[[2-(2,6-dimethoxyphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetyl]amino]benzoate

N-[2,6-dichloro-4-(dioctylsulfamoyl)phenyl]-2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;dodecyl 4-chloro-3-[[2-(4,6-dimethylpyrimidin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(3-methylpyrazin-2-yl)acetyl]amino]benzoate;hexadecyl 4-chloro-3-[[2-(2,6-dimethoxyphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetyl]amino]benzoate (PubChem CID 157345788) has the molecular formula C162H232Cl5N23O23S4 and a molecular weight of 3175.31 g/mol. Its IUPAC name is N-[2,6-dichloro-4-(dioctylsulfamoyl)phenyl]-2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;dodecyl 4-chloro-3-[[2-(4,6-dimethylpyrimidin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(3-methylpyrazin-2-yl)acetyl]amino]benzoate;hexadecyl 4-chloro-3-[[2-(2,6-dimethoxyphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetyl]amino]benzoate.

Molecular Properties

• Compound Name: N-[2,6-dichloro-4-(dioctylsulfamoyl)phenyl]-2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;dodecyl 4-chloro-3-[[2-(4,6-dimethylpyrimidin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(3-methylpyrazin-2-yl)acetyl]amino]benzoate;hexadecyl 4-chloro-3-[[2-(2,6-dimethoxyphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetyl]amino]benzoate
• PubChem CID: 157345788
• Molecular Formula: C162H232Cl5N23O23S4
• Molecular Weight: 3175.31 g/mol
• Exact Mass: 3170.50
• IUPAC Name: N-[2,6-dichloro-4-(dioctylsulfamoyl)phenyl]-2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;dodecyl 4-chloro-3-[[2-(4,6-dimethylpyrimidin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(3-methylpyrazin-2-yl)acetyl]amino]benzoate;hexadecyl 4-chloro-3-[[2-(2,6-dimethoxyphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetyl]amino]benzoate
• SMILES: CCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)/C(=N\c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)c2c(OC)cccc2OC)c1.CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)/C(=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)c2nccnc2C)c1.CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)/C(=N/c2ccc(N(CC)CCO)cc2C)c2nc(C)cc(C)n2)c1.CCCCCCCCN(CCCCCCCC)S(=O)(=O)c1cc(Cl)c(NC(=O)/C(=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)c2nc(OC)nc(OC)n2)c(Cl)c1
• InChI: InChI=1S/C45H65ClN4O7S.C41H62Cl2N8O7S2.C38H53ClN6O5S.C38H52ClN5O4/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-31-57-45(52)35-25-27-37(46)39(33-35)49-44(51)43(42-40(55-4)23-22-24-41(42)56-5)48-38-28-26-36(32-34(38)3)50(8-2)30-29-47-58(6,53)54;1-8-11-13-15-17-19-24-51(25-20-18-16-14-12-9-2)60(55,56)32-28-33(42)36(34(43)29-32)46-39(52)37(38-47-40(57-5)49-41(48-38)58-6)45-35-22-21-31(27-30(35)4)50(10-3)26-23-44-59(7,53)54;1-6-8-9-10-11-12-13-14-15-16-25-50-38(47)30-17-19-32(39)34(27-30)44-37(46)36(35-29(4)40-21-22-41-35)43-33-20-18-31(26-28(33)3)45(7-2)24-23-42-51(5,48)49;1-6-8-9-10-11-12-13-14-15-16-23-48-38(47)30-17-19-32(39)34(26-30)43-37(46)35(36-40-28(4)25-29(5)41-36)42-33-20-18-31(24-27(33)3)44(7-2)21-22-45/h22-28,32-33,47H,7-21,29-31H2,1-6H3,(H,49,51);21-22,27-29,44H,8-20,23-26H2,1-7H3,(H,46,52);17-22,26-27,42H,6-16,23-25H2,1-5H3,(H,44,46);17-20,24-26,45H,6-16,21-23H2,1-5H3,(H,43,46)/b48-43-;45-37+;43-36+;42-35+
• InChIKey: BGYISUOMVCCZDT-CDDMOJJGSA-N
• XLogP: 35.46
• TPSA: 580.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 98
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3175.31
LogP ≤ 5	35.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dichloro-4-(dioctylsulfamoyl)phenyl]-2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;dodecyl 4-chloro-3-[[2-(4,6-dimethylpyrimidin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(3-methylpyrazin-2-yl)acetyl]amino]benzoate;hexadecyl 4-chloro-3-[[2-(2,6-dimethoxyphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetyl]amino]benzoate?

The IUPAC name of N-[2,6-dichloro-4-(dioctylsulfamoyl)phenyl]-2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;dodecyl 4-chloro-3-[[2-(4,6-dimethylpyrimidin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(3-methylpyrazin-2-yl)acetyl]amino]benzoate;hexadecyl 4-chloro-3-[[2-(2,6-dimethoxyphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetyl]amino]benzoate (CID 157345788) is N-[2,6-dichloro-4-(dioctylsulfamoyl)phenyl]-2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;dodecyl 4-chloro-3-[[2-(4,6-dimethylpyrimidin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(3-methylpyrazin-2-yl)acetyl]amino]benzoate;hexadecyl 4-chloro-3-[[2-(2,6-dimethoxyphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetyl]amino]benzoate.

What is the SMILES notation for N-[2,6-dichloro-4-(dioctylsulfamoyl)phenyl]-2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;dodecyl 4-chloro-3-[[2-(4,6-dimethylpyrimidin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(3-methylpyrazin-2-yl)acetyl]amino]benzoate;hexadecyl 4-chloro-3-[[2-(2,6-dimethoxyphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetyl]amino]benzoate?

The canonical SMILES for N-[2,6-dichloro-4-(dioctylsulfamoyl)phenyl]-2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;dodecyl 4-chloro-3-[[2-(4,6-dimethylpyrimidin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(3-methylpyrazin-2-yl)acetyl]amino]benzoate;hexadecyl 4-chloro-3-[[2-(2,6-dimethoxyphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetyl]amino]benzoate is CCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)/C(=N\c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)c2c(OC)cccc2OC)c1.CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)/C(=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)c2nccnc2C)c1.CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)/C(=N/c2ccc(N(CC)CCO)cc2C)c2nc(C)cc(C)n2)c1.CCCCCCCCN(CCCCCCCC)S(=O)(=O)c1cc(Cl)c(NC(=O)/C(=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)c2nc(OC)nc(OC)n2)c(Cl)c1.

What is the InChIKey of N-[2,6-dichloro-4-(dioctylsulfamoyl)phenyl]-2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;dodecyl 4-chloro-3-[[2-(4,6-dimethylpyrimidin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(3-methylpyrazin-2-yl)acetyl]amino]benzoate;hexadecyl 4-chloro-3-[[2-(2,6-dimethoxyphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetyl]amino]benzoate?

The InChIKey is BGYISUOMVCCZDT-CDDMOJJGSA-N. The full InChI is InChI=1S/C45H65ClN4O7S.C41H62Cl2N8O7S2.C38H53ClN6O5S.C38H52ClN5O4/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-31-57-45(52)35-25-27-37(46)39(33-35)49-44(51)43(42-40(55-4)23-22-24-41(42)56-5)48-38-28-26-36(32-34(38)3)50(8-2)30-29-47-58(6,53)54;1-8-11-13-15-17-19-24-51(25-20-18-16-14-12-9-2)60(55,56)32-28-33(42)36(34(43)29-32)46-39(52)37(38-47-40(57-5)49-41(48-38)58-6)45-35-22-21-31(27-30(35)4)50(10-3)26-23-44-59(7,53)54;1-6-8-9-10-11-12-13-14-15-16-25-50-38(47)30-17-19-32(39)34(27-30)44-37(46)36(35-29(4)40-21-22-41-35)43-33-20-18-31(26-28(33)3)45(7-2)24-23-42-51(5,48)49;1-6-8-9-10-11-12-13-14-15-16-23-48-38(47)30-17-19-32(39)34(26-30)43-37(46)35(36-40-28(4)25-29(5)41-36)42-33-20-18-31(24-27(33)3)44(7-2)21-22-45/h22-28,32-33,47H,7-21,29-31H2,1-6H3,(H,49,51);21-22,27-29,44H,8-20,23-26H2,1-7H3,(H,46,52);17-22,26-27,42H,6-16,23-25H2,1-5H3,(H,44,46);17-20,24-26,45H,6-16,21-23H2,1-5H3,(H,43,46)/b48-43-;45-37+;43-36+;42-35+.

What are the key properties of N-[2,6-dichloro-4-(dioctylsulfamoyl)phenyl]-2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;dodecyl 4-chloro-3-[[2-(4,6-dimethylpyrimidin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(3-methylpyrazin-2-yl)acetyl]amino]benzoate;hexadecyl 4-chloro-3-[[2-(2,6-dimethoxyphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetyl]amino]benzoate?

N-[2,6-dichloro-4-(dioctylsulfamoyl)phenyl]-2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;dodecyl 4-chloro-3-[[2-(4,6-dimethylpyrimidin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(3-methylpyrazin-2-yl)acetyl]amino]benzoate;hexadecyl 4-chloro-3-[[2-(2,6-dimethoxyphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetyl]amino]benzoate has a molecular weight of 3175.31 g/mol, XLogP of 35.46, 98 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-dichloro-4-(dioctylsulfamoyl)phenyl]-2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;dodecyl 4-chloro-3-[[2-(4,6-dimethylpyrimidin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(3-methylpyrazin-2-yl)acetyl]amino]benzoate;hexadecyl 4-chloro-3-[[2-(2,6-dimethoxyphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetyl]amino]benzoate is sourced from PubChem (CID 157345788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).