dodecyl 2,4-dichloro-5-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2,3,4,6-tetramethyl-5-nitrophenyl)acetyl]amino]benzoate

C43H59Cl2N5O7S — CID 59894110

About dodecyl 2,4-dichloro-5-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2,3,4,6-tetramethyl-5-nitrophenyl)acetyl]amino]benzoate

dodecyl 2,4-dichloro-5-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2,3,4,6-tetramethyl-5-nitrophenyl)acetyl]amino]benzoate (PubChem CID 59894110) has the molecular formula C43H59Cl2N5O7S and a molecular weight of 860.95 g/mol. Its IUPAC name is dodecyl 2,4-dichloro-5-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2,3,4,6-tetramethyl-5-nitrophenyl)acetyl]amino]benzoate.

Molecular Properties

• Compound Name: dodecyl 2,4-dichloro-5-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2,3,4,6-tetramethyl-5-nitrophenyl)acetyl]amino]benzoate
• PubChem CID: 59894110
• Molecular Formula: C43H59Cl2N5O7S
• Molecular Weight: 860.95 g/mol
• Exact Mass: 859.35
• IUPAC Name: dodecyl 2,4-dichloro-5-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2,3,4,6-tetramethyl-5-nitrophenyl)acetyl]amino]benzoate
• SMILES: CCCCCCCCCCCCOC(=O)c1cc(NC(=O)/C(=N\c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)c2c(C)c(C)c(C)c([N+](=O)[O-])c2C)c(Cl)cc1Cl
• InChI: InChI=1S/C43H59Cl2N5O7S/c1-9-11-12-13-14-15-16-17-18-19-24-57-43(52)34-26-38(36(45)27-35(34)44)48-42(51)40(39-30(5)29(4)31(6)41(32(39)7)50(53)54)47-37-21-20-33(25-28(37)3)49(10-2)23-22-46-58(8,55)56/h20-21,25-27,46H,9-19,22-24H2,1-8H3,(H,48,51)/b47-40-
• InChIKey: QGVOJCFWOJRGMS-FFSDBIEMSA-N
• XLogP: 10.66
• TPSA: 160.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.95
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dodecyl 2,4-dichloro-5-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2,3,4,6-tetramethyl-5-nitrophenyl)acetyl]amino]benzoate?

The IUPAC name of dodecyl 2,4-dichloro-5-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2,3,4,6-tetramethyl-5-nitrophenyl)acetyl]amino]benzoate (CID 59894110) is dodecyl 2,4-dichloro-5-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2,3,4,6-tetramethyl-5-nitrophenyl)acetyl]amino]benzoate.

What is the SMILES notation for dodecyl 2,4-dichloro-5-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2,3,4,6-tetramethyl-5-nitrophenyl)acetyl]amino]benzoate?

The canonical SMILES for dodecyl 2,4-dichloro-5-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2,3,4,6-tetramethyl-5-nitrophenyl)acetyl]amino]benzoate is CCCCCCCCCCCCOC(=O)c1cc(NC(=O)/C(=N\c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)c2c(C)c(C)c(C)c([N+](=O)[O-])c2C)c(Cl)cc1Cl.

What is the InChIKey of dodecyl 2,4-dichloro-5-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2,3,4,6-tetramethyl-5-nitrophenyl)acetyl]amino]benzoate?

The InChIKey is QGVOJCFWOJRGMS-FFSDBIEMSA-N. The full InChI is InChI=1S/C43H59Cl2N5O7S/c1-9-11-12-13-14-15-16-17-18-19-24-57-43(52)34-26-38(36(45)27-35(34)44)48-42(51)40(39-30(5)29(4)31(6)41(32(39)7)50(53)54)47-37-21-20-33(25-28(37)3)49(10-2)23-22-46-58(8,55)56/h20-21,25-27,46H,9-19,22-24H2,1-8H3,(H,48,51)/b47-40-.

What are the key properties of dodecyl 2,4-dichloro-5-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2,3,4,6-tetramethyl-5-nitrophenyl)acetyl]amino]benzoate?

dodecyl 2,4-dichloro-5-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2,3,4,6-tetramethyl-5-nitrophenyl)acetyl]amino]benzoate has a molecular weight of 860.95 g/mol, XLogP of 10.66, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl 2,4-dichloro-5-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2,3,4,6-tetramethyl-5-nitrophenyl)acetyl]amino]benzoate is sourced from PubChem (CID 59894110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).