3-[[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-2-(2-hexadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzamide

C44H62N6O6S — CID 20722414

About 3-[[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-2-(2-hexadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzamide

3-[[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-2-(2-hexadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzamide (PubChem CID 20722414) has the molecular formula C44H62N6O6S and a molecular weight of 803.08 g/mol. Its IUPAC name is 3-[[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-2-(2-hexadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3-[[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-2-(2-hexadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzamide
• PubChem CID: 20722414
• Molecular Formula: C44H62N6O6S
• Molecular Weight: 803.08 g/mol
• Exact Mass: 802.45
• IUPAC Name: 3-[[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-2-(2-hexadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzamide
• SMILES: CCCCCCCCCCCCCCCCN1C(/C(=N/c2ccc(N(CC)CCO)cc2C)C(=O)Nc2cc(C(N)=O)ccc2OC)=Nc2ccccc2S1(=O)=O
• InChI: InChI=1S/C44H62N6O6S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-21-28-50-43(47-37-22-19-20-23-40(37)57(50,54)55)41(44(53)48-38-32-34(42(45)52)24-27-39(38)56-4)46-36-26-25-35(31-33(36)3)49(6-2)29-30-51/h19-20,22-27,31-32,51H,5-18,21,28-30H2,1-4H3,(H2,45,52)(H,48,53)/b46-41-
• InChIKey: WLFALGHTMBTTSW-CUYMMVOQSA-N
• XLogP: 8.85
• TPSA: 166.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.08
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-2-(2-hexadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzamide?

The IUPAC name of 3-[[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-2-(2-hexadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzamide (CID 20722414) is 3-[[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-2-(2-hexadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzamide.

What is the SMILES notation for 3-[[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-2-(2-hexadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzamide?

The canonical SMILES for 3-[[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-2-(2-hexadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzamide is CCCCCCCCCCCCCCCCN1C(/C(=N/c2ccc(N(CC)CCO)cc2C)C(=O)Nc2cc(C(N)=O)ccc2OC)=Nc2ccccc2S1(=O)=O.

What is the InChIKey of 3-[[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-2-(2-hexadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzamide?

The InChIKey is WLFALGHTMBTTSW-CUYMMVOQSA-N. The full InChI is InChI=1S/C44H62N6O6S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-21-28-50-43(47-37-22-19-20-23-40(37)57(50,54)55)41(44(53)48-38-32-34(42(45)52)24-27-39(38)56-4)46-36-26-25-35(31-33(36)3)49(6-2)29-30-51/h19-20,22-27,31-32,51H,5-18,21,28-30H2,1-4H3,(H2,45,52)(H,48,53)/b46-41-.

What are the key properties of 3-[[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-2-(2-hexadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzamide?

3-[[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-2-(2-hexadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzamide has a molecular weight of 803.08 g/mol, XLogP of 8.85, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-2-(2-hexadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzamide is sourced from PubChem (CID 20722414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).