methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate

C26H26N2O6S — CID 23362230

About methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate

methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate (PubChem CID 23362230) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate
• PubChem CID: 23362230
• Molecular Formula: C26H26N2O6S
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.15
• IUPAC Name: methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H26N2O6S/c1-28(26-27-22-10-6-7-11-23(22)34-26)16-17-33-20-14-12-19(13-15-20)18-24(25(29)32-2)35(30,31)21-8-4-3-5-9-21/h3-15,24H,16-18H2,1-2H3
• InChIKey: MWWRTRACTGHGGT-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 98.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate (CID 23362230) is methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate?

The InChIKey is MWWRTRACTGHGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-28(26-27-22-10-6-7-11-23(22)34-26)16-17-33-20-14-12-19(13-15-20)18-24(25(29)32-2)35(30,31)21-8-4-3-5-9-21/h3-15,24H,16-18H2,1-2H3.

What are the key properties of methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate?

methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate has a molecular weight of 494.57 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 23362230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).