N-(5-chloro-2-methoxyphenyl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide

C39H45ClN6O7S2 — CID 58825259

About N-(5-chloro-2-methoxyphenyl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide

N-(5-chloro-2-methoxyphenyl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide (PubChem CID 58825259) has the molecular formula C39H45ClN6O7S2 and a molecular weight of 809.41 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxyphenyl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide
• PubChem CID: 58825259
• Molecular Formula: C39H45ClN6O7S2
• Molecular Weight: 809.41 g/mol
• Exact Mass: 808.25
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide
• SMILES: CCN(CCNS(C)(=O)=O)c1ccc(/N=C(\C(=O)Nc2cc(Cl)ccc2OC)C2=Nc3ccccc3S(=O)(=O)N2CCCOc2ccc(C)cc2C)c(C)c1
• InChI: InChI=1S/C39H45ClN6O7S2/c1-7-45(21-19-41-54(6,48)49)30-15-16-31(27(3)24-30)42-37(39(47)44-33-25-29(40)14-18-35(33)52-5)38-43-32-11-8-9-12-36(32)55(50,51)46(38)20-10-22-53-34-17-13-26(2)23-28(34)4/h8-9,11-18,23-25,41H,7,10,19-22H2,1-6H3,(H,44,47)/b42-37-
• InChIKey: YKVBACNTJOTXRF-POTMTVGHSA-N
• XLogP: 6.56
• TPSA: 159.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.41
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 N-(5-chloro-2-methoxyphenyl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide?

The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide (CID 58825259) is N-(5-chloro-2-methoxyphenyl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide.

What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide?

The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide is CCN(CCNS(C)(=O)=O)c1ccc(/N=C(\C(=O)Nc2cc(Cl)ccc2OC)C2=Nc3ccccc3S(=O)(=O)N2CCCOc2ccc(C)cc2C)c(C)c1.

What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide?

The InChIKey is YKVBACNTJOTXRF-POTMTVGHSA-N. The full InChI is InChI=1S/C39H45ClN6O7S2/c1-7-45(21-19-41-54(6,48)49)30-15-16-31(27(3)24-30)42-37(39(47)44-33-25-29(40)14-18-35(33)52-5)38-43-32-11-8-9-12-36(32)55(50,51)46(38)20-10-22-53-34-17-13-26(2)23-28(34)4/h8-9,11-18,23-25,41H,7,10,19-22H2,1-6H3,(H,44,47)/b42-37-.

What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide?

N-(5-chloro-2-methoxyphenyl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide has a molecular weight of 809.41 g/mol, XLogP of 6.56, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxyphenyl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide is sourced from PubChem (CID 58825259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).