2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,4,4,6,6-pentamethylheptan-2-ylsulfanyl)phenyl]acetamide

C39H56N4O7S2 — CID 58720603

About 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,4,4,6,6-pentamethylheptan-2-ylsulfanyl)phenyl]acetamide

2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,4,4,6,6-pentamethylheptan-2-ylsulfanyl)phenyl]acetamide (PubChem CID 58720603) has the molecular formula C39H56N4O7S2 and a molecular weight of 757.03 g/mol. Its IUPAC name is 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,4,4,6,6-pentamethylheptan-2-ylsulfanyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,4,4,6,6-pentamethylheptan-2-ylsulfanyl)phenyl]acetamide
• PubChem CID: 58720603
• Molecular Formula: C39H56N4O7S2
• Molecular Weight: 757.03 g/mol
• Exact Mass: 756.36
• IUPAC Name: 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,4,4,6,6-pentamethylheptan-2-ylsulfanyl)phenyl]acetamide
• SMILES: CCCCOCCCN1C(C(C(=O)Nc2ccccc2SC(C)(C)CC(C)(C)CC(C)(C)C)N2C(=O)OC(C)(C)C2=O)=Nc2ccccc2S1(=O)=O
• InChI: InChI=1S/C39H56N4O7S2/c1-11-12-23-49-24-17-22-42-32(40-28-19-14-16-21-30(28)52(42,47)48)31(43-34(45)39(9,10)50-35(43)46)33(44)41-27-18-13-15-20-29(27)51-38(7,8)26-37(5,6)25-36(2,3)4/h13-16,18-21,31H,11-12,17,22-26H2,1-10H3,(H,41,44)
• InChIKey: SQXAWUHGMVBHBW-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 134.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.03
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,4,4,6,6-pentamethylheptan-2-ylsulfanyl)phenyl]acetamide?

The IUPAC name of 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,4,4,6,6-pentamethylheptan-2-ylsulfanyl)phenyl]acetamide (CID 58720603) is 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,4,4,6,6-pentamethylheptan-2-ylsulfanyl)phenyl]acetamide.

What is the SMILES notation for 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,4,4,6,6-pentamethylheptan-2-ylsulfanyl)phenyl]acetamide?

The canonical SMILES for 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,4,4,6,6-pentamethylheptan-2-ylsulfanyl)phenyl]acetamide is CCCCOCCCN1C(C(C(=O)Nc2ccccc2SC(C)(C)CC(C)(C)CC(C)(C)C)N2C(=O)OC(C)(C)C2=O)=Nc2ccccc2S1(=O)=O.

What is the InChIKey of 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,4,4,6,6-pentamethylheptan-2-ylsulfanyl)phenyl]acetamide?

The InChIKey is SQXAWUHGMVBHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N4O7S2/c1-11-12-23-49-24-17-22-42-32(40-28-19-14-16-21-30(28)52(42,47)48)31(43-34(45)39(9,10)50-35(43)46)33(44)41-27-18-13-15-20-29(27)51-38(7,8)26-37(5,6)25-36(2,3)4/h13-16,18-21,31H,11-12,17,22-26H2,1-10H3,(H,41,44).

What are the key properties of 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,4,4,6,6-pentamethylheptan-2-ylsulfanyl)phenyl]acetamide?

2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,4,4,6,6-pentamethylheptan-2-ylsulfanyl)phenyl]acetamide has a molecular weight of 757.03 g/mol, XLogP of 8.42, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,4,4,6,6-pentamethylheptan-2-ylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 58720603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).