tetradecyl 3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzoate

C44H62N6O8S2 — CID 58825253

About tetradecyl 3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzoate

tetradecyl 3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzoate (PubChem CID 58825253) has the molecular formula C44H62N6O8S2 and a molecular weight of 867.15 g/mol. Its IUPAC name is tetradecyl 3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzoate.

Molecular Properties

• Compound Name: tetradecyl 3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzoate
• PubChem CID: 58825253
• Molecular Formula: C44H62N6O8S2
• Molecular Weight: 867.15 g/mol
• Exact Mass: 866.41
• IUPAC Name: tetradecyl 3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzoate
• SMILES: CCCCCCCCCCCCCCOC(=O)c1ccc(OC)c(NC(=O)/C(=N\c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)C2=Nc3ccccc3S(=O)(=O)N2C)c1
• InChI: InChI=1S/C44H62N6O8S2/c1-7-9-10-11-12-13-14-15-16-17-18-21-30-58-44(52)34-24-27-39(57-5)38(32-34)48-43(51)41(42-47-37-22-19-20-23-40(37)60(55,56)49(42)4)46-36-26-25-35(31-33(36)3)50(8-2)29-28-45-59(6,53)54/h19-20,22-27,31-32,45H,7-18,21,28-30H2,1-6H3,(H,48,51)/b46-41-
• InChIKey: VVZXXMXXTVFOED-CUYMMVOQSA-N
• XLogP: 8.31
• TPSA: 176.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.15
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of tetradecyl 3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzoate?

The IUPAC name of tetradecyl 3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzoate (CID 58825253) is tetradecyl 3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzoate.

What is the SMILES notation for tetradecyl 3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzoate?

The canonical SMILES for tetradecyl 3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzoate is CCCCCCCCCCCCCCOC(=O)c1ccc(OC)c(NC(=O)/C(=N\c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)C2=Nc3ccccc3S(=O)(=O)N2C)c1.

What is the InChIKey of tetradecyl 3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzoate?

The InChIKey is VVZXXMXXTVFOED-CUYMMVOQSA-N. The full InChI is InChI=1S/C44H62N6O8S2/c1-7-9-10-11-12-13-14-15-16-17-18-21-30-58-44(52)34-24-27-39(57-5)38(32-34)48-43(51)41(42-47-37-22-19-20-23-40(37)60(55,56)49(42)4)46-36-26-25-35(31-33(36)3)50(8-2)29-28-45-59(6,53)54/h19-20,22-27,31-32,45H,7-18,21,28-30H2,1-6H3,(H,48,51)/b46-41-.

What are the key properties of tetradecyl 3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzoate?

tetradecyl 3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzoate has a molecular weight of 867.15 g/mol, XLogP of 8.31, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tetradecyl 3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzoate is sourced from PubChem (CID 58825253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).