[2-oxo-2-(3-phenoxyanilino)ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate

C27H24N2O7S2 — CID 23851040

About [2-oxo-2-(3-phenoxyanilino)ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate

[2-oxo-2-(3-phenoxyanilino)ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate (PubChem CID 23851040) has the molecular formula C27H24N2O7S2 and a molecular weight of 552.63 g/mol. Its IUPAC name is [2-oxo-2-(3-phenoxyanilino)ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate.

Molecular Properties

• Compound Name: [2-oxo-2-(3-phenoxyanilino)ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
• PubChem CID: 23851040
• Molecular Formula: C27H24N2O7S2
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.10
• IUPAC Name: [2-oxo-2-(3-phenoxyanilino)ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
• SMILES: CN(c1ccc(OCC(=O)OCC(=O)Nc2cccc(Oc3ccccc3)c2)cc1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C27H24N2O7S2/c1-29(38(32,33)27-11-6-16-37-27)21-12-14-22(15-13-21)34-19-26(31)35-18-25(30)28-20-7-5-10-24(17-20)36-23-8-3-2-4-9-23/h2-17H,18-19H2,1H3,(H,28,30)
• InChIKey: QHJGFENYNPMZBY-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenoxyanilino)ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?

The IUPAC name of [2-oxo-2-(3-phenoxyanilino)ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate (CID 23851040) is [2-oxo-2-(3-phenoxyanilino)ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate.

What is the SMILES notation for [2-oxo-2-(3-phenoxyanilino)ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?

The canonical SMILES for [2-oxo-2-(3-phenoxyanilino)ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate is CN(c1ccc(OCC(=O)OCC(=O)Nc2cccc(Oc3ccccc3)c2)cc1)S(=O)(=O)c1cccs1.

What is the InChIKey of [2-oxo-2-(3-phenoxyanilino)ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?

The InChIKey is QHJGFENYNPMZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O7S2/c1-29(38(32,33)27-11-6-16-37-27)21-12-14-22(15-13-21)34-19-26(31)35-18-25(30)28-20-7-5-10-24(17-20)36-23-8-3-2-4-9-23/h2-17H,18-19H2,1H3,(H,28,30).

What are the key properties of [2-oxo-2-(3-phenoxyanilino)ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?

[2-oxo-2-(3-phenoxyanilino)ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate has a molecular weight of 552.63 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(3-phenoxyanilino)ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate is sourced from PubChem (CID 23851040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).