[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C25H27N3O8S — CID 3983474

About [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 3983474) has the molecular formula C25H27N3O8S and a molecular weight of 529.57 g/mol. Its IUPAC name is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

• Compound Name: [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
• PubChem CID: 3983474
• Molecular Formula: C25H27N3O8S
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.15
• IUPAC Name: [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
• SMILES: Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
• InChI: InChI=1S/C25H27N3O8S/c1-17-23(18(2)36-27-17)15-34-21-8-6-19(7-9-21)25(30)35-16-24(29)26-20-4-3-5-22(14-20)37(31,32)28-10-12-33-13-11-28/h3-9,14H,10-13,15-16H2,1-2H3,(H,26,29)
• InChIKey: OAVSPOTVYPGTAW-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 137.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?

The IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 3983474) is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

What is the SMILES notation for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?

The canonical SMILES for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1.

What is the InChIKey of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?

The InChIKey is OAVSPOTVYPGTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O8S/c1-17-23(18(2)36-27-17)15-34-21-8-6-19(7-9-21)25(30)35-16-24(29)26-20-4-3-5-22(14-20)37(31,32)28-10-12-33-13-11-28/h3-9,14H,10-13,15-16H2,1-2H3,(H,26,29).

What are the key properties of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 529.57 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 3983474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).