2-[2-[4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide

C25H31NO8S2 — CID 58119548

About 2-[2-[4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide

2-[2-[4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide (PubChem CID 58119548) has the molecular formula C25H31NO8S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-[2-[4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[2-[4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
• PubChem CID: 58119548
• Molecular Formula: C25H31NO8S2
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.15
• IUPAC Name: 2-[2-[4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
• SMILES: COCCOCCOc1cc(C(=O)CS(=O)(=O)c2ccccc2S(N)(=O)=O)ccc1C#CC(C)(C)C
• InChI: InChI=1S/C25H31NO8S2/c1-25(2,3)12-11-19-9-10-20(17-22(19)34-16-15-33-14-13-32-4)21(27)18-35(28,29)23-7-5-6-8-24(23)36(26,30)31/h5-10,17H,13-16,18H2,1-4H3,(H2,26,30,31)
• InChIKey: AHQKEAAHVVSHLO-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 139.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?

The IUPAC name of 2-[2-[4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide (CID 58119548) is 2-[2-[4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide.

What is the SMILES notation for 2-[2-[4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?

The canonical SMILES for 2-[2-[4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide is COCCOCCOc1cc(C(=O)CS(=O)(=O)c2ccccc2S(N)(=O)=O)ccc1C#CC(C)(C)C.

What is the InChIKey of 2-[2-[4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?

The InChIKey is AHQKEAAHVVSHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO8S2/c1-25(2,3)12-11-19-9-10-20(17-22(19)34-16-15-33-14-13-32-4)21(27)18-35(28,29)23-7-5-6-8-24(23)36(26,30)31/h5-10,17H,13-16,18H2,1-4H3,(H2,26,30,31).

What are the key properties of 2-[2-[4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?

2-[2-[4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide has a molecular weight of 537.66 g/mol, XLogP of 2.43, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 58119548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).